1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

C22H22F3N3O2S — CID 175591871

IUPAC1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc[nH]2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)17-5-7-18(8-6-17)27-19-11-14-28(15-12-19)31(29,30)20-9-3-16(4-10-20)21-2-1-13-26-21/h1-10,13,19,26-27H,11-12,14-15H2
InChIKeyJDXAXLKPXPIYQX-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.97
Rot. Bonds5

About 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine

1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 175591871) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID175591871
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc[nH]2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H22F3N3O2S/c23-22(24,25)17-5-7-18(8-6-17)27-19-11-14-28(15-12-19)31(29,30)20-9-3-16(4-10-20)21-2-1-13-26-21/h1-10,13,19,26-27H,11-12,14-15H2
InChIKeyJDXAXLKPXPIYQX-UHFFFAOYSA-N
XLogP4.97
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
4-(pyrazol-1-ylmethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 71781207
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
1-(4-tert-butylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 1485734
N-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]butanamide
CID 57390847
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 175591871) is 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is O=S(=O)(c1ccc(-c2ccc[nH]2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is JDXAXLKPXPIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c23-22(24,25)17-5-7-18(8-6-17)27-19-11-14-28(15-12-19)31(29,30)20-9-3-16(4-10-20)21-2-1-13-26-21/h1-10,13,19,26-27H,11-12,14-15H2.
What are the key properties of 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 449.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrol-2-yl)phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 175591871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).