(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

C17H20ClF3N2O3S — CID 41440360

IUPAC(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C17H20ClF3N2O3S/c18-14-6-5-12(10-15(14)27(25,26)23-8-1-2-9-23)16(24)22-7-3-4-13(11-22)17(19,20)21/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyNTEJPLOKYXNIGM-ZDUSSCGKSA-N
MW424.87 g/mol
LogP3.54
Rot. Bonds3

About (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone

(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 41440360) has the molecular formula C17H20ClF3N2O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID41440360
Molecular FormulaC17H20ClF3N2O3S
Molecular Weight424.87 g/mol
Exact Mass424.08
IUPAC Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C17H20ClF3N2O3S/c18-14-6-5-12(10-15(14)27(25,26)23-8-1-2-9-23)16(24)22-7-3-4-13(11-22)17(19,20)21/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1
InChIKeyNTEJPLOKYXNIGM-ZDUSSCGKSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methyl-3-piperidin-1-ylsulfonylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 17465768
(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 31640784
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 78799951
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
(2-chloro-5-morpholin-4-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 39951393
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61102754
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459096

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone (CID 41440360) is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is NTEJPLOKYXNIGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3S/c18-14-6-5-12(10-15(14)27(25,26)23-8-1-2-9-23)16(24)22-7-3-4-13(11-22)17(19,20)21/h5-6,10,13H,1-4,7-9,11H2/t13-/m0/s1.
What are the key properties of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone?
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 424.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 41440360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).