1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

C32H34F6N4O2S — CID 10100782

IUPAC1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(=O)Nc1nc(C2(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(N3CCC(c4ccccc4)CC3)C2)cs1
InChIInChI=1S/C32H34F6N4O2S/c1-20(43)39-29-40-27(19-45-29)30(11-8-26(17-30)42-12-9-23(10-13-42)22-6-4-3-5-7-22)28(44)41(2)18-21-14-24(31(33,34)35)16-25(15-21)32(36,37)38/h3-7,14-16,19,23,26H,8-13,17-18H2,1-2H3,(H,39,40,43)
InChIKeyCDIJNJRICIBWEH-UHFFFAOYSA-N
MW652.71 g/mol
LogP7.47
Rot. Bonds7

About 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10100782) has the molecular formula C32H34F6N4O2S and a molecular weight of 652.71 g/mol. Its IUPAC name is 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID10100782
Molecular FormulaC32H34F6N4O2S
Molecular Weight652.71 g/mol
Exact Mass652.23
IUPAC Name1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(=O)Nc1nc(C2(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(N3CCC(c4ccccc4)CC3)C2)cs1
InChIInChI=1S/C32H34F6N4O2S/c1-20(43)39-29-40-27(19-45-29)30(11-8-26(17-30)42-12-9-23(10-13-42)22-6-4-3-5-7-22)28(44)41(2)18-21-14-24(31(33,34)35)16-25(15-21)32(36,37)38/h3-7,14-16,19,23,26H,8-13,17-18H2,1-2H3,(H,39,40,43)
InChIKeyCDIJNJRICIBWEH-UHFFFAOYSA-N
XLogP7.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-acetamidothiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 16216716
2-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 44425254
2-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44425255
(S)-1-(4-(1-(3,5-bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-3-methylurea
CID 44425292
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 44425294
3-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-1,1-dimethylurea
CID 9986630
1-(4-(1-(3,5-Bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)-3-methylurea
CID 25110788
N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-aminothiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 44425241
N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-acetamidothiazol-4-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 44425249
N-(4-(1-(3,5-bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 44425273
Methyl 4-(1-(3,5-bis(trifluoromethyl)benzylamino)-1-oxo-4-(4-phenylpiperidin-1-yl)butan-2-yl)thiazol-2-ylcarbamate
CID 44425279
N-(3,5-bis-trifluoromethyl-benzyl)-2-(2-guanidino-thiazol-4-yl)-4-(4-phenyl-piperidin-1-yl)-butyramide
CID 44425281

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10100782) is 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(=O)Nc1nc(C2(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC(N3CCC(c4ccccc4)CC3)C2)cs1.
What is the InChIKey of 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is CDIJNJRICIBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N4O2S/c1-20(43)39-29-40-27(19-45-29)30(11-8-26(17-30)42-12-9-23(10-13-42)22-6-4-3-5-7-22)28(44)41(2)18-21-14-24(31(33,34)35)16-25(15-21)32(36,37)38/h3-7,14-16,19,23,26H,8-13,17-18H2,1-2H3,(H,39,40,43).
What are the key properties of 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 652.71 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamido-1,3-thiazol-4-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10100782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).