N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide

C37H48ClN3O4 — CID 58812542

IUPACN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCc1ccc2oc(C(=O)N[C@H](CCN3CCC(C(=O)NC(C)(C)C)(C4CCCCC4)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C37H48ClN3O4/c1-25-10-15-32-30(22-25)31(42)24-33(45-32)34(43)39-29(23-26-11-13-28(38)14-12-26)16-19-41-20-17-37(18-21-41,27-8-6-5-7-9-27)35(44)40-36(2,3)4/h10-15,22,24,27,29H,5-9,16-21,23H2,1-4H3,(H,39,43)(H,40,44)/t29-/m1/s1
InChIKeyZAJAJVMAWDJERC-GDLZYMKVSA-N
MW634.26 g/mol
LogP7.06
Rot. Bonds9

About N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide

N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 58812542) has the molecular formula C37H48ClN3O4 and a molecular weight of 634.26 g/mol. Its IUPAC name is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
PubChem CID58812542
Molecular FormulaC37H48ClN3O4
Molecular Weight634.26 g/mol
Exact Mass633.33
IUPAC NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCc1ccc2oc(C(=O)N[C@H](CCN3CCC(C(=O)NC(C)(C)C)(C4CCCCC4)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
InChIInChI=1S/C37H48ClN3O4/c1-25-10-15-32-30(22-25)31(42)24-33(45-32)34(43)39-29(23-26-11-13-28(38)14-12-26)16-19-41-20-17-37(18-21-41,27-8-6-5-7-9-27)35(44)40-36(2,3)4/h10-15,22,24,27,29H,5-9,16-21,23H2,1-4H3,(H,39,43)(H,40,44)/t29-/m1/s1
InChIKeyZAJAJVMAWDJERC-GDLZYMKVSA-N
XLogP7.06
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(8-oxo-[1,3]dioxolo[4,5-g]chromene-6-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58812546
N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58812569
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58733027
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58733152
N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide;1,4-xylene
CID 142941676
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
CID 58812593
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
CID 58812573
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide
CID 58812632
N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
CID 58812655
N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide
CID 142941677
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142941587
N-tert-butyl-4-cyclohexyl-1-[2-[(8-fluoro-4-oxochromene-2-carbonyl)amino]acetyl]piperidine-4-carboxamide
CID 142941754

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (CID 58812542) is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide is Cc1ccc2oc(C(=O)N[C@H](CCN3CCC(C(=O)NC(C)(C)C)(C4CCCCC4)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1.
What is the InChIKey of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is ZAJAJVMAWDJERC-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H48ClN3O4/c1-25-10-15-32-30(22-25)31(42)24-33(45-32)34(43)39-29(23-26-11-13-28(38)14-12-26)16-19-41-20-17-37(18-21-41,27-8-6-5-7-9-27)35(44)40-36(2,3)4/h10-15,22,24,27,29H,5-9,16-21,23H2,1-4H3,(H,39,43)(H,40,44)/t29-/m1/s1.
What are the key properties of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 634.26 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 58812542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).