N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide

C25H29F3N6O3S — CID 54543977

IUPACN-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C1(NS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C25H29F3N6O3S/c1-2-16-34(23(35)24(14-6-3-7-15-24)31-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-29-32-33-30-22/h4-5,8-13,31H,2-3,6-7,14-17H2,1H3,(H,29,30,32,33)
InChIKeyZFGJKCSAEXDRIZ-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.41
Rot. Bonds9

About N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide

N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 54543977) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID54543977
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC NameN-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C1(NS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C25H29F3N6O3S/c1-2-16-34(23(35)24(14-6-3-7-15-24)31-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-29-32-33-30-22/h4-5,8-13,31H,2-3,6-7,14-17H2,1H3,(H,29,30,32,33)
InChIKeyZFGJKCSAEXDRIZ-UHFFFAOYSA-N
XLogP4.41
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
1,1,1-trifluoro-N-[[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 19791895
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
1-methyl-3-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]urea
CID 19024464
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 139644289
2-benzyl-N-[2-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87115442
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
6-oxo-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1H-pyridine-3-carboxylic acid
CID 15657962

Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide (CID 54543977) is N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)C1(NS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is ZFGJKCSAEXDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-2-16-34(23(35)24(14-6-3-7-15-24)31-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-29-32-33-30-22/h4-5,8-13,31H,2-3,6-7,14-17H2,1H3,(H,29,30,32,33).
What are the key properties of N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide?
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(trifluoromethylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 54543977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).