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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide

C34H33ClF8N4O4 — CID 58920020

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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide
SMILESC=C(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/C34H33ClF8N4O4/c1-19(48)13-28(33(39,40)41)46-29(49)21-7-10-25(11-8-21)45-31(50)47-32(17-20-5-3-2-4-6-20,27-12-9-23(35)18-44-27)22-14-24(36)16-26(15-22)51-34(42,43)30(37)38/h2-6,9,12,14-16,18,21,25,28,30,48H,1,7-8,10-11,13,17H2,(H,46,49)(H2,45,47,50)/t21?,25?,28?,32-/m0/s1
InChIKeyCGKHSNRLYJUWEH-CAUPPGFGSA-N
MW749.10 g/mol
LogP7.96
Rot. Bonds13

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-hydroxypent-4-en-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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide (PubChem CID 58920020) has the molecular formula C34H33ClF8N4O4 and a molecular weight of 749.10 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-hydroxypent-4-en-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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide
PubChem CID58920020
Molecular FormulaC34H33ClF8N4O4
Molecular Weight749.10 g/mol
Exact Mass748.21
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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide
SMILESC=C(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/C34H33ClF8N4O4/c1-19(48)13-28(33(39,40)41)46-29(49)21-7-10-25(11-8-21)45-31(50)47-32(17-20-5-3-2-4-6-20,27-12-9-23(35)18-44-27)22-14-24(36)16-26(15-22)51-34(42,43)30(37)38/h2-6,9,12,14-16,18,21,25,28,30,48H,1,7-8,10-11,13,17H2,(H,46,49)(H2,45,47,50)/t21?,25?,28?,32-/m0/s1
InChIKeyCGKHSNRLYJUWEH-CAUPPGFGSA-N
XLogP7.96
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.10
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(1,1,1-trifluoro-4-hydroxypent-4-en-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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide (CID 58920020) 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-hydroxypent-4-en-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-hydroxypent-4-en-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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide is C=C(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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide?
The InChIKey is CGKHSNRLYJUWEH-CAUPPGFGSA-N. The full InChI is InChI=1S/C34H33ClF8N4O4/c1-19(48)13-28(33(39,40)41)46-29(49)21-7-10-25(11-8-21)45-31(50)47-32(17-20-5-3-2-4-6-20,27-12-9-23(35)18-44-27)22-14-24(36)16-26(15-22)51-34(42,43)30(37)38/h2-6,9,12,14-16,18,21,25,28,30,48H,1,7-8,10-11,13,17H2,(H,46,49)(H2,45,47,50)/t21?,25?,28?,32-/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-hydroxypent-4-en-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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide has a molecular weight of 749.10 g/mol, XLogP of 7.96, 13 rotatable bonds, 4 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-hydroxypent-4-en-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58920020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).