N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide

C35H41ClFN3O5 — CID 58733027

IUPACN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(F)ccc3o2)CC1
InChIInChI=1S/C35H41ClFN3O5/c1-34(2,3)39-33(44)35(23-7-5-4-6-8-23)15-17-40(18-16-35)32(43)27(19-22-9-11-24(36)12-10-22)38-31(42)30-21-28(41)26-20-25(37)13-14-29(26)45-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,38,42)(H,39,44)/t27-/m1/s1
InChIKeyZFTQPDSVGDVCRC-HHHXNRCGSA-N
MW638.18 g/mol
LogP6.03
Rot. Bonds7

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

N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 58733027) has the molecular formula C35H41ClFN3O5 and a molecular weight of 638.18 g/mol. Its IUPAC name is N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
PubChem CID58733027
Molecular FormulaC35H41ClFN3O5
Molecular Weight638.18 g/mol
Exact Mass637.27
IUPAC NameN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(F)ccc3o2)CC1
InChIInChI=1S/C35H41ClFN3O5/c1-34(2,3)39-33(44)35(23-7-5-4-6-8-23)15-17-40(18-16-35)32(43)27(19-22-9-11-24(36)12-10-22)38-31(42)30-21-28(41)26-20-25(37)13-14-29(26)45-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,38,42)(H,39,44)/t27-/m1/s1
InChIKeyZFTQPDSVGDVCRC-HHHXNRCGSA-N
XLogP6.03
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.18
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide (CID 58733027) is N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(F)ccc3o2)CC1.
What is the InChIKey of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is ZFTQPDSVGDVCRC-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H41ClFN3O5/c1-34(2,3)39-33(44)35(23-7-5-4-6-8-23)15-17-40(18-16-35)32(43)27(19-22-9-11-24(36)12-10-22)38-31(42)30-21-28(41)26-20-25(37)13-14-29(26)45-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,38,42)(H,39,44)/t27-/m1/s1.
What are the key properties of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 638.18 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[(6-fluoro-4-oxochromene-2-carbonyl)amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 58733027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).