N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide

C34H39ClFN5O3 — CID 58812545

IUPACN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1
InChIInChI=1S/C34H39ClFN5O3/c35-26-11-9-24(10-12-26)19-27(39-33(43)31-20-30(42)28-7-4-8-29(36)32(28)44-31)13-16-40-17-14-34(15-18-40,21-41-23-37-22-38-41)25-5-2-1-3-6-25/h4,7-12,20,22-23,25,27H,1-3,5-6,13-19,21H2,(H,39,43)/t27-/m1/s1
InChIKeyDFTBTEOBDHACIO-HHHXNRCGSA-N
MW620.17 g/mol
LogP6.27
Rot. Bonds10

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide (PubChem CID 58812545) has the molecular formula C34H39ClFN5O3 and a molecular weight of 620.17 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
PubChem CID58812545
Molecular FormulaC34H39ClFN5O3
Molecular Weight620.17 g/mol
Exact Mass619.27
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1
InChIInChI=1S/C34H39ClFN5O3/c35-26-11-9-24(10-12-26)19-27(39-33(43)31-20-30(42)28-7-4-8-29(36)32(28)44-31)13-16-40-17-14-34(15-18-40,21-41-23-37-22-38-41)25-5-2-1-3-6-25/h4,7-12,20,22-23,25,27H,1-3,5-6,13-19,21H2,(H,39,43)/t27-/m1/s1
InChIKeyDFTBTEOBDHACIO-HHHXNRCGSA-N
XLogP6.27
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide (CID 58812545) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide is O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is DFTBTEOBDHACIO-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c35-26-11-9-24(10-12-26)19-27(39-33(43)31-20-30(42)28-7-4-8-29(36)32(28)44-31)13-16-40-17-14-34(15-18-40,21-41-23-37-22-38-41)25-5-2-1-3-6-25/h4,7-12,20,22-23,25,27H,1-3,5-6,13-19,21H2,(H,39,43)/t27-/m1/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 620.17 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58812545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).