(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride

C19H25ClF3N3O4S — CID 138466271

IUPAC(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(O)[C@H]1CCCN(S(=O)(=O)Cl)C1
InChIInChI=1S/C19H25ClF3N3O4S/c20-31(29,30)25-9-1-3-14(12-25)18(28)26-10-2-4-16(26)17(27)24-11-13-5-7-15(8-6-13)19(21,22)23/h5-8,14,16,18,28H,1-4,9-12H2,(H,24,27)/t14-,16+,18?/m0/s1
InChIKeyXMSOBJPBKZPTBD-QJZXMCBYSA-N
MW483.94 g/mol
LogP2.30
Rot. Bonds6

About (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride

(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride (PubChem CID 138466271) has the molecular formula C19H25ClF3N3O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride.

Molecular Properties

Compound Name(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride
PubChem CID138466271
Molecular FormulaC19H25ClF3N3O4S
Molecular Weight483.94 g/mol
Exact Mass483.12
IUPAC Name(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(O)[C@H]1CCCN(S(=O)(=O)Cl)C1
InChIInChI=1S/C19H25ClF3N3O4S/c20-31(29,30)25-9-1-3-14(12-25)18(28)26-10-2-4-16(26)17(27)24-11-13-5-7-15(8-6-13)19(21,22)23/h5-8,14,16,18,28H,1-4,9-12H2,(H,24,27)/t14-,16+,18?/m0/s1
InChIKeyXMSOBJPBKZPTBD-QJZXMCBYSA-N
XLogP2.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
(2R)-1-[(3S)-1-(3,3-difluoroazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138466448
(2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138471397
(2R)-1-[(3S)-1-[(2R)-2-phenylazetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142544991
(2R)-1-[(3S)-1-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138472808
(2R)-1-[(3S)-1-[3-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169284119
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169284127
1-(4-chlorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25402530
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138466425

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride?
The IUPAC name of (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride (CID 138466271) is (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride.
What is the SMILES notation for (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride?
The canonical SMILES for (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride is O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(O)[C@H]1CCCN(S(=O)(=O)Cl)C1.
What is the InChIKey of (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride?
The InChIKey is XMSOBJPBKZPTBD-QJZXMCBYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O4S/c20-31(29,30)25-9-1-3-14(12-25)18(28)26-10-2-4-16(26)17(27)24-11-13-5-7-15(8-6-13)19(21,22)23/h5-8,14,16,18,28H,1-4,9-12H2,(H,24,27)/t14-,16+,18?/m0/s1.
What are the key properties of (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride?
(3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride has a molecular weight of 483.94 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[hydroxy-[(2R)-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]methyl]piperidine-1-sulfonyl chloride is sourced from PubChem (CID 138466271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).