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

C36H41ClF3N3O5S — CID 58733152

IUPACN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-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(SC(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C36H41ClF3N3O5S/c1-34(2,3)42-33(47)35(23-7-5-4-6-8-23)15-17-43(18-16-35)32(46)27(19-22-9-11-24(37)12-10-22)41-31(45)30-21-28(44)26-20-25(49-36(38,39)40)13-14-29(26)48-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,41,45)(H,42,47)/t27-/m1/s1
InChIKeyDDDFKTSHZQXVKU-HHHXNRCGSA-N
MW720.25 g/mol
LogP7.50
Rot. Bonds8

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

N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 58733152) has the molecular formula C36H41ClF3N3O5S and a molecular weight of 720.25 g/mol. Its IUPAC name is N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
PubChem CID58733152
Molecular FormulaC36H41ClF3N3O5S
Molecular Weight720.25 g/mol
Exact Mass719.24
IUPAC NameN-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-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(SC(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C36H41ClF3N3O5S/c1-34(2,3)42-33(47)35(23-7-5-4-6-8-23)15-17-43(18-16-35)32(46)27(19-22-9-11-24(37)12-10-22)41-31(45)30-21-28(44)26-20-25(49-36(38,39)40)13-14-29(26)48-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,41,45)(H,42,47)/t27-/m1/s1
InChIKeyDDDFKTSHZQXVKU-HHHXNRCGSA-N
XLogP7.50
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.25
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3S)-4-(4-chlorophenyl)-3-[(6-methyl-4-oxochromene-2-carbonyl)amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58812542
N-tert-butyl-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide
CID 142941677
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-4-cyclohexyl-1-[2-[(6,7-dihydroxy-4-oxochromene-2-carbonyl)amino]propanoyl]piperidine-4-carboxamide;1,4-xylene
CID 142941676
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-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-5-yl)acetyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide
CID 22949107
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-[(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-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide (CID 58733152) is N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-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(SC(F)(F)F)ccc3o2)CC1.
What is the InChIKey of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is DDDFKTSHZQXVKU-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H41ClF3N3O5S/c1-34(2,3)42-33(47)35(23-7-5-4-6-8-23)15-17-43(18-16-35)32(46)27(19-22-9-11-24(37)12-10-22)41-31(45)30-21-28(44)26-20-25(49-36(38,39)40)13-14-29(26)48-30/h9-14,20-21,23,27H,4-8,15-19H2,1-3H3,(H,41,45)(H,42,47)/t27-/m1/s1.
What are the key properties of N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide?
N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 720.25 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(2R)-3-(4-chlorophenyl)-2-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]propanoyl]-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 58733152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).