4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide

C36H40ClF5N4O4 — CID 58920462

IUPAC4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide
SMILESCC(=O)CCCCCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C36H40ClF5N4O4/c1-23(47)8-4-3-7-17-43-32(48)25-11-14-29(15-12-25)45-34(49)46-35(21-24-9-5-2-6-10-24,31-16-13-27(37)22-44-31)26-18-28(38)20-30(19-26)50-36(41,42)33(39)40/h2,5-6,9-10,13,16,18-20,22,25,29,33H,3-4,7-8,11-12,14-15,17,21H2,1H3,(H,43,48)(H2,45,46,49)/t25?,29?,35-/m0/s1
InChIKeyBKWPEXXMJJVSFX-DWOKUQQZSA-N
MW723.18 g/mol
LogP7.72
Rot. Bonds16

About 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide

4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide (PubChem CID 58920462) has the molecular formula C36H40ClF5N4O4 and a molecular weight of 723.18 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-(6-oxoheptyl)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-(6-oxoheptyl)cyclohexane-1-carboxamide
PubChem CID58920462
Molecular FormulaC36H40ClF5N4O4
Molecular Weight723.18 g/mol
Exact Mass722.27
IUPAC Name4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide
SMILESCC(=O)CCCCCNC(=O)C1CCC(NC(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C36H40ClF5N4O4/c1-23(47)8-4-3-7-17-43-32(48)25-11-14-29(15-12-25)45-34(49)46-35(21-24-9-5-2-6-10-24,31-16-13-27(37)22-44-31)26-18-28(38)20-30(19-26)50-36(41,42)33(39)40/h2,5-6,9-10,13,16,18-20,22,25,29,33H,3-4,7-8,11-12,14-15,17,21H2,1H3,(H,43,48)(H2,45,46,49)/t25?,29?,35-/m0/s1
InChIKeyBKWPEXXMJJVSFX-DWOKUQQZSA-N
XLogP7.72
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-oxoheptyl)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-(6-oxoheptyl)cyclohexane-1-carboxamide (CID 58920462) is 4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)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-(6-oxoheptyl)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-(6-oxoheptyl)cyclohexane-1-carboxamide is CC(=O)CCCCCNC(=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-(6-oxoheptyl)cyclohexane-1-carboxamide?
The InChIKey is BKWPEXXMJJVSFX-DWOKUQQZSA-N. The full InChI is InChI=1S/C36H40ClF5N4O4/c1-23(47)8-4-3-7-17-43-32(48)25-11-14-29(15-12-25)45-34(49)46-35(21-24-9-5-2-6-10-24,31-16-13-27(37)22-44-31)26-18-28(38)20-30(19-26)50-36(41,42)33(39)40/h2,5-6,9-10,13,16,18-20,22,25,29,33H,3-4,7-8,11-12,14-15,17,21H2,1H3,(H,43,48)(H2,45,46,49)/t25?,29?,35-/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-(6-oxoheptyl)cyclohexane-1-carboxamide?
4-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(6-oxoheptyl)cyclohexane-1-carboxamide has a molecular weight of 723.18 g/mol, XLogP of 7.72, 16 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-(6-oxoheptyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58920462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).