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

C38H47ClN6O4 — CID 58812569

IUPACN-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
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(-n4cncn4)ccc3o2)CC1
InChIInChI=1S/C38H47ClN6O4/c1-37(2,3)43-36(48)38(27-7-5-4-6-8-27)16-19-44(20-17-38)18-15-29(21-26-9-11-28(39)12-10-26)42-35(47)34-23-32(46)31-22-30(13-14-33(31)49-34)45-25-40-24-41-45/h9-14,22-25,27,29H,4-8,15-21H2,1-3H3,(H,42,47)(H,43,48)/t29-/m1/s1
InChIKeyUZYBJEGZUJCNAI-GDLZYMKVSA-N
MW687.29 g/mol
LogP6.34
Rot. Bonds10

About 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

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 (PubChem CID 58812569) has the molecular formula C38H47ClN6O4 and a molecular weight of 687.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID58812569
Molecular FormulaC38H47ClN6O4
Molecular Weight687.29 g/mol
Exact Mass686.33
IUPAC NameN-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
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(-n4cncn4)ccc3o2)CC1
InChIInChI=1S/C38H47ClN6O4/c1-37(2,3)43-36(48)38(27-7-5-4-6-8-27)16-19-44(20-17-38)18-15-29(21-26-9-11-28(39)12-10-26)42-35(47)34-23-32(46)31-22-30(13-14-33(31)49-34)45-25-40-24-41-45/h9-14,22-25,27,29H,4-8,15-21H2,1-3H3,(H,42,47)(H,43,48)/t29-/m1/s1
InChIKeyUZYBJEGZUJCNAI-GDLZYMKVSA-N
XLogP6.34
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.29
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58812542
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-[(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-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]-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]-6,7-dihydroxy-4-oxochromene-2-carboxamide
CID 58812655
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-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6-imidazol-1-yl-4-oxochromene-2-carboxamide
CID 58733126
N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide
CID 142941677
N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide;1,4-xylene
CID 142941676
4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
CID 69490155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(CC[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(-n4cncn4)ccc3o2)CC1.
What is the InChIKey of 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?
The InChIKey is UZYBJEGZUJCNAI-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H47ClN6O4/c1-37(2,3)43-36(48)38(27-7-5-4-6-8-27)16-19-44(20-17-38)18-15-29(21-26-9-11-28(39)12-10-26)42-35(47)34-23-32(46)31-22-30(13-14-33(31)49-34)45-25-40-24-41-45/h9-14,22-25,27,29H,4-8,15-21H2,1-3H3,(H,42,47)(H,43,48)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 687.29 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58812569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).