4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide

C36H37ClF8N4O4 — CID 58920471

IUPAC4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide
SMILESCCCC(=O)CC(NC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C36H37ClF8N4O4/c1-2-6-27(50)18-30(35(41,42)43)48-31(51)22-9-12-26(13-10-22)47-33(52)49-34(19-21-7-4-3-5-8-21,29-14-11-24(37)20-46-29)23-15-25(38)17-28(16-23)53-36(44,45)32(39)40/h3-5,7-8,11,14-17,20,22,26,30,32H,2,6,9-10,12-13,18-19H2,1H3,(H,48,51)(H2,47,49,52)/t22?,26?,30?,34-/m0/s1
InChIKeyYXUBASCRVBQODR-DLCLFNLPSA-N
MW777.15 g/mol
LogP8.26
Rot. Bonds15

About 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide

4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide (PubChem CID 58920471) has the molecular formula C36H37ClF8N4O4 and a molecular weight of 777.15 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide
PubChem CID58920471
Molecular FormulaC36H37ClF8N4O4
Molecular Weight777.15 g/mol
Exact Mass776.24
IUPAC Name4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide
SMILESCCCC(=O)CC(NC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1)C(F)(F)F
InChIInChI=1S/C36H37ClF8N4O4/c1-2-6-27(50)18-30(35(41,42)43)48-31(51)22-9-12-26(13-10-22)47-33(52)49-34(19-21-7-4-3-5-8-21,29-14-11-24(37)20-46-29)23-15-25(38)17-28(16-23)53-36(44,45)32(39)40/h3-5,7-8,11,14-17,20,22,26,30,32H,2,6,9-10,12-13,18-19H2,1H3,(H,48,51)(H2,47,49,52)/t22?,26?,30?,34-/m0/s1
InChIKeyYXUBASCRVBQODR-DLCLFNLPSA-N
XLogP8.26
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.15
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide (CID 58920471) is 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide is CCCC(=O)CC(NC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1)C(F)(F)F.
What is the InChIKey of 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide?
The InChIKey is YXUBASCRVBQODR-DLCLFNLPSA-N. The full InChI is InChI=1S/C36H37ClF8N4O4/c1-2-6-27(50)18-30(35(41,42)43)48-31(51)22-9-12-26(13-10-22)47-33(52)49-34(19-21-7-4-3-5-8-21,29-14-11-24(37)20-46-29)23-15-25(38)17-28(16-23)53-36(44,45)32(39)40/h3-5,7-8,11,14-17,20,22,26,30,32H,2,6,9-10,12-13,18-19H2,1H3,(H,48,51)(H2,47,49,52)/t22?,26?,30?,34-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide?
4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide has a molecular weight of 777.15 g/mol, XLogP of 8.26, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(1,1,1-trifluoro-4-oxoheptan-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58920471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).