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

C34H36ClF5N4O4 — CID 58920372

IUPAC4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(3-oxopentyl)cyclohexane-1-carboxamide
SMILESCCC(=O)CCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C34H36ClF5N4O4/c1-2-27(45)14-15-41-30(46)22-8-11-26(12-9-22)43-32(47)44-33(19-21-6-4-3-5-7-21,29-13-10-24(35)20-42-29)23-16-25(36)18-28(17-23)48-34(39,40)31(37)38/h3-7,10,13,16-18,20,22,26,31H,2,8-9,11-12,14-15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/m0/s1
InChIKeyBMEJSWFYZOYEON-XKGPBUNQSA-N
MW695.13 g/mol
LogP6.94
Rot. Bonds14

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

4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(3-oxopentyl)cyclohexane-1-carboxamide (PubChem CID 58920372) has the molecular formula C34H36ClF5N4O4 and a molecular weight of 695.13 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-(3-oxopentyl)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-(3-oxopentyl)cyclohexane-1-carboxamide
PubChem CID58920372
Molecular FormulaC34H36ClF5N4O4
Molecular Weight695.13 g/mol
Exact Mass694.23
IUPAC Name4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(3-oxopentyl)cyclohexane-1-carboxamide
SMILESCCC(=O)CCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C34H36ClF5N4O4/c1-2-27(45)14-15-41-30(46)22-8-11-26(12-9-22)43-32(47)44-33(19-21-6-4-3-5-7-21,29-13-10-24(35)20-42-29)23-16-25(36)18-28(17-23)48-34(39,40)31(37)38/h3-7,10,13,16-18,20,22,26,31H,2,8-9,11-12,14-15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/m0/s1
InChIKeyBMEJSWFYZOYEON-XKGPBUNQSA-N
XLogP6.94
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(3-oxopentyl)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-(3-oxopentyl)cyclohexane-1-carboxamide (CID 58920372) is 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(3-oxopentyl)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-(3-oxopentyl)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-(3-oxopentyl)cyclohexane-1-carboxamide is CCC(=O)CCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1.
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-(3-oxopentyl)cyclohexane-1-carboxamide?
The InChIKey is BMEJSWFYZOYEON-XKGPBUNQSA-N. The full InChI is InChI=1S/C34H36ClF5N4O4/c1-2-27(45)14-15-41-30(46)22-8-11-26(12-9-22)43-32(47)44-33(19-21-6-4-3-5-7-21,29-13-10-24(35)20-42-29)23-16-25(36)18-28(17-23)48-34(39,40)31(37)38/h3-7,10,13,16-18,20,22,26,31H,2,8-9,11-12,14-15,19H2,1H3,(H,41,46)(H2,43,44,47)/t22?,26?,33-/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-(3-oxopentyl)cyclohexane-1-carboxamide?
4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(3-oxopentyl)cyclohexane-1-carboxamide has a molecular weight of 695.13 g/mol, XLogP of 6.94, 14 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-(3-oxopentyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58920372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).