4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H34F3N7O5S — CID 22501962

IUPAC4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)c(S(C)(=O)=O)c2)c2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIInChI=1S/C28H34F3N7O5S/c1-27(2,3)19-11-9-17(10-12-19)23(16-5-7-18(8-6-16)24(39)34-25-35-37-38-36-25)33-26(40)32-20-13-14-21(43-28(29,30)31)22(15-20)44(4,41)42/h5-8,13-15,17,19,23H,9-12H2,1-4H3,(H2,32,33,40)(H2,34,35,36,37,38,39)
InChIKeyQWMGUGUQKXXPCD-UHFFFAOYSA-N
MW637.69 g/mol
LogP5.47
Rot. Bonds8

About 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22501962) has the molecular formula C28H34F3N7O5S and a molecular weight of 637.69 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22501962
Molecular FormulaC28H34F3N7O5S
Molecular Weight637.69 g/mol
Exact Mass637.23
IUPAC Name4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)c(S(C)(=O)=O)c2)c2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1
InChIInChI=1S/C28H34F3N7O5S/c1-27(2,3)19-11-9-17(10-12-19)23(16-5-7-18(8-6-16)24(39)34-25-35-37-38-36-25)33-26(40)32-20-13-14-21(43-28(29,30)31)22(15-20)44(4,41)42/h5-8,13-15,17,19,23H,9-12H2,1-4H3,(H2,32,33,40)(H2,34,35,36,37,38,39)
InChIKeyQWMGUGUQKXXPCD-UHFFFAOYSA-N
XLogP5.47
TPSA168.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
4-[(4-cyclohexylphenyl)-[[4-(trifluoromethylsulfonyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502214
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549980
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22501962) is 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)c(S(C)(=O)=O)c2)c2ccc(C(=O)Nc3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is QWMGUGUQKXXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O5S/c1-27(2,3)19-11-9-17(10-12-19)23(16-5-7-18(8-6-16)24(39)34-25-35-37-38-36-25)33-26(40)32-20-13-14-21(43-28(29,30)31)22(15-20)44(4,41)42/h5-8,13-15,17,19,23H,9-12H2,1-4H3,(H2,32,33,40)(H2,34,35,36,37,38,39).
What are the key properties of 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 637.69 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22501962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).