3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine

C26H31F3N6O2S — CID 130230693

IUPAC3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C4CCCC(N)C4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C26H31F3N6O2S/c1-38(36,37)24-22(26(27,28)29)10-9-21(23(24)25-31-33-34-32-25)18-7-5-16(6-8-18)17-11-13-35(14-12-17)20-4-2-3-19(30)15-20/h5-10,17,19-20H,2-4,11-15,30H2,1H3,(H,31,32,33,34)
InChIKeyOSIUTZAUTHMTNF-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine

3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine (PubChem CID 130230693) has the molecular formula C26H31F3N6O2S and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine
PubChem CID130230693
Molecular FormulaC26H31F3N6O2S
Molecular Weight548.64 g/mol
Exact Mass548.22
IUPAC Name3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C4CCCC(N)C4)CC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C26H31F3N6O2S/c1-38(36,37)24-22(26(27,28)29)10-9-21(23(24)25-31-33-34-32-25)18-7-5-16(6-8-18)17-11-13-35(14-12-17)20-4-2-3-19(30)15-20/h5-10,17,19-20H,2-4,11-15,30H2,1H3,(H,31,32,33,34)
InChIKeyOSIUTZAUTHMTNF-UHFFFAOYSA-N
XLogP4.41
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide
CID 118266421
(2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
CID 118257181
4''-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)biphenyl-3-sulfonamide
CID 118266447
3-((1r,4r)-4-(piperidin-4-yl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118256794
3-[4-(trans-2-aminoethylamino)cyclohexyl]-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257280
3-(3-azaspiro[5.5]undecan-9-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118257391
N,N,N-trimethyl-2-{4-[3''-sulfamoyl-2''-(1H-tetrazol-5-yl)-4''-(trifluoromethyl)biphenyl-4-yl]piperidin-1-yl}ethanaminium
CID 118266029
4-[4-[3-sulfamoyl-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl] piperidine-1-carboxamidine
CID 118266357
3-(2-((1r,4s)-4-aminocyclohexyl)ethyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266430
4''-{1-[(2S)-pyrrolidin-2-ylmethyl]piperidin-4-yl}-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)biphenyl-3-sulfonamide
CID 118266469
4'-(pyrrolidin-3-yl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-3-sulfonamide
CID 118266559
4-(azetidin-3-ylmethyl)-4'-(piperidin-4-yl)-2-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-3-sulfonamide
CID 118265978

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine?
The IUPAC name of 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine (CID 130230693) is 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C4CCCC(N)C4)CC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine?
The InChIKey is OSIUTZAUTHMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2S/c1-38(36,37)24-22(26(27,28)29)10-9-21(23(24)25-31-33-34-32-25)18-7-5-16(6-8-18)17-11-13-35(14-12-17)20-4-2-3-19(30)15-20/h5-10,17,19-20H,2-4,11-15,30H2,1H3,(H,31,32,33,34).
What are the key properties of 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine?
3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine has a molecular weight of 548.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 130230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).