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

C37H45ClF3N3O4S — CID 58812631

IUPACN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)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(SC(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C37H45ClF3N3O4S/c1-35(2,3)43-34(47)36(25-7-5-4-6-8-25)16-19-44(20-17-36)18-15-27(21-24-9-11-26(38)12-10-24)42-33(46)32-23-30(45)29-22-28(49-37(39,40)41)13-14-31(29)48-32/h9-14,22-23,25,27H,4-8,15-21H2,1-3H3,(H,42,46)(H,43,47)/t27-/m1/s1
InChIKeyOWHXXGZTONTSOD-HHHXNRCGSA-N
MW720.30 g/mol
LogP8.37
Rot. Bonds10

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

N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 58812631) has the molecular formula C37H45ClF3N3O4S and a molecular weight of 720.30 g/mol. Its IUPAC name is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
PubChem CID58812631
Molecular FormulaC37H45ClF3N3O4S
Molecular Weight720.30 g/mol
Exact Mass719.28
IUPAC NameN-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)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(SC(F)(F)F)ccc3o2)CC1
InChIInChI=1S/C37H45ClF3N3O4S/c1-35(2,3)43-34(47)36(25-7-5-4-6-8-25)16-19-44(20-17-36)18-15-27(21-24-9-11-26(38)12-10-24)42-33(46)32-23-30(45)29-22-28(49-37(39,40)41)13-14-31(29)48-32/h9-14,22-23,25,27H,4-8,15-21H2,1-3H3,(H,42,46)(H,43,47)/t27-/m1/s1
InChIKeyOWHXXGZTONTSOD-HHHXNRCGSA-N
XLogP8.37
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.30
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide (CID 58812631) is N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)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(SC(F)(F)F)ccc3o2)CC1.
What is the InChIKey of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is OWHXXGZTONTSOD-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H45ClF3N3O4S/c1-35(2,3)43-34(47)36(25-7-5-4-6-8-25)16-19-44(20-17-36)18-15-27(21-24-9-11-26(38)12-10-24)42-33(46)32-23-30(45)29-22-28(49-37(39,40)41)13-14-31(29)48-32/h9-14,22-23,25,27H,4-8,15-21H2,1-3H3,(H,42,46)(H,43,47)/t27-/m1/s1.
What are the key properties of N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide?
N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 720.30 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 58812631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).