1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide

C28H27F6N4OS+ — CID 102074713

IUPAC1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C28H26F6N4OS/c29-27(30,31)20-13-21(28(32,33)34)15-22(14-20)35-26(40)37-24-11-5-4-10-23(24)36-25(39)19-9-6-12-38(17-19)16-18-7-2-1-3-8-18/h1-3,6-9,12-15,17,23-24H,4-5,10-11,16H2,(H2-,35,36,37,39,40)/p+1/t23-,24-/m1/s1
InChIKeyXWUGENHNLLBGMB-DNQXCXABSA-O
MW581.61 g/mol
LogP6.09
Rot. Bonds6

About 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide

1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide (PubChem CID 102074713) has the molecular formula C28H27F6N4OS+ and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
PubChem CID102074713
Molecular FormulaC28H27F6N4OS+
Molecular Weight581.61 g/mol
Exact Mass581.18
IUPAC Name1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](Cc2ccccc2)c1
InChIInChI=1S/C28H26F6N4OS/c29-27(30,31)20-13-21(28(32,33)34)15-22(14-20)35-26(40)37-24-11-5-4-10-23(24)36-25(39)19-9-6-12-38(17-19)16-18-7-2-1-3-8-18/h1-3,6-9,12-15,17,23-24H,4-5,10-11,16H2,(H2-,35,36,37,39,40)/p+1/t23-,24-/m1/s1
InChIKeyXWUGENHNLLBGMB-DNQXCXABSA-O
XLogP6.09
TPSA57.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
CID 87304686
N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
CID 101341361
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
3-acetamido-N-[2-(aminomethyl)cyclopentyl]-5-(trifluoromethyl)benzamide
CID 119602942
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
CID 11678014
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
CID 102593441
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
CID 11792963

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide (CID 102074713) is 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide is O=C(N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is XWUGENHNLLBGMB-DNQXCXABSA-O. The full InChI is InChI=1S/C28H26F6N4OS/c29-27(30,31)20-13-21(28(32,33)34)15-22(14-20)35-26(40)37-24-11-5-4-10-23(24)36-25(39)19-9-6-12-38(17-19)16-18-7-2-1-3-8-18/h1-3,6-9,12-15,17,23-24H,4-5,10-11,16H2,(H2-,35,36,37,39,40)/p+1/t23-,24-/m1/s1.
What are the key properties of 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide?
1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 102074713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).