cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate

C66H68Cl2F10N8O9 — CID 91459363

IUPACcis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate
SMILESCC(=O)CNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.COC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C35H38ClF5N4O5.C31H30ClF5N4O4/c1-49-30(46)13-6-3-7-16-42-31(47)27-11-8-12-28(27)44-33(48)45-34(20-22-9-4-2-5-10-22,29-15-14-24(36)21-43-29)23-17-25(37)19-26(18-23)50-35(40,41)32(38)39;1-18(42)16-39-27(43)24-8-5-9-25(24)40-29(44)41-30(15-19-6-3-2-4-7-19,26-11-10-21(32)17-38-26)20-12-22(33)14-23(13-20)45-31(36,37)28(34)35/h2,4-5,9-10,14-15,17-19,21,27-28,32H,3,6-8,11-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,6-7,10-14,17,24-25,28H,5,8-9,15-16H2,1H3,(H,39,43)(H2,40,41,44)/t27-,28+,34-;24-,25+,30-/m00/s1
InChIKeyLZLQFGFXUCHVPS-IQLJNPJZSA-N
MW1378.20 g/mol
LogP12.68
Rot. Bonds28

About cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate

cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate (PubChem CID 91459363) has the molecular formula C66H68Cl2F10N8O9 and a molecular weight of 1378.20 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate
PubChem CID91459363
Molecular FormulaC66H68Cl2F10N8O9
Molecular Weight1378.20 g/mol
Exact Mass1376.43
IUPAC Namecis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate
SMILESCC(=O)CNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.COC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C35H38ClF5N4O5.C31H30ClF5N4O4/c1-49-30(46)13-6-3-7-16-42-31(47)27-11-8-12-28(27)44-33(48)45-34(20-22-9-4-2-5-10-22,29-15-14-24(36)21-43-29)23-17-25(37)19-26(18-23)50-35(40,41)32(38)39;1-18(42)16-39-27(43)24-8-5-9-25(24)40-29(44)41-30(15-19-6-3-2-4-7-19,26-11-10-21(32)17-38-26)20-12-22(33)14-23(13-20)45-31(36,37)28(34)35/h2,4-5,9-10,14-15,17-19,21,27-28,32H,3,6-8,11-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,6-7,10-14,17,24-25,28H,5,8-9,15-16H2,1H3,(H,39,43)(H2,40,41,44)/t27-,28+,34-;24-,25+,30-/m00/s1
InChIKeyLZLQFGFXUCHVPS-IQLJNPJZSA-N
XLogP12.68
TPSA228.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.20
LogP ≤ 512.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate with MolForge

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Related Compounds

cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(4-oxohexyl)cyclopentane-1-carboxamide
CID 58920914
cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide
CID 58921312
1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 73317428
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]urea
CID 58919939
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58921288
3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-3-methylbutanoic acid
CID 58920525
1-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-2-hydroxycyclopentyl]urea
CID 89353796
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 58920189
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 58921717
(2S)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]propanamide
CID 58920232
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
(3R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-fluoropyrrolidine-1-carboxamide
CID 58920527

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate?
The IUPAC name of cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate (CID 91459363) is cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate.
What is the SMILES notation for cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate?
The canonical SMILES for cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate is CC(=O)CNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.COC(=O)CCCCCNC(=O)[C@H]1CCC[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate?
The InChIKey is LZLQFGFXUCHVPS-IQLJNPJZSA-N. The full InChI is InChI=1S/C35H38ClF5N4O5.C31H30ClF5N4O4/c1-49-30(46)13-6-3-7-16-42-31(47)27-11-8-12-28(27)44-33(48)45-34(20-22-9-4-2-5-10-22,29-15-14-24(36)21-43-29)23-17-25(37)19-26(18-23)50-35(40,41)32(38)39;1-18(42)16-39-27(43)24-8-5-9-25(24)40-29(44)41-30(15-19-6-3-2-4-7-19,26-11-10-21(32)17-38-26)20-12-22(33)14-23(13-20)45-31(36,37)28(34)35/h2,4-5,9-10,14-15,17-19,21,27-28,32H,3,6-8,11-13,16,20H2,1H3,(H,42,47)(H2,44,45,48);2-4,6-7,10-14,17,24-25,28H,5,8-9,15-16H2,1H3,(H,39,43)(H2,40,41,44)/t27-,28+,34-;24-,25+,30-/m00/s1.
What are the key properties of cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate?
cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate has a molecular weight of 1378.20 g/mol, XLogP of 12.68, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide;methyl 6-[[(1S,2R)-2-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclopentanecarbonyl]amino]hexanoate is sourced from PubChem (CID 91459363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).