(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C25H33F3N6O4S — CID 169284127

IUPAC(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(N3C=CNC3)C2)C1
InChIInChI=1S/C25H33F3N6O4S/c26-25(27,28)20-7-5-18(6-8-20)13-30-23(35)22-4-2-11-34(22)24(36)19-3-1-10-32(14-19)39(37,38)33-15-21(16-33)31-12-9-29-17-31/h5-9,12,19,21-22,29H,1-4,10-11,13-17H2,(H,30,35)/t19-,22+/m0/s1
InChIKeyHABSWAIEJYKZNS-SIKLNZKXSA-N
MW570.64 g/mol
LogP1.29
Rot. Bonds7

About (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169284127) has the molecular formula C25H33F3N6O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID169284127
Molecular FormulaC25H33F3N6O4S
Molecular Weight570.64 g/mol
Exact Mass570.22
IUPAC Name(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(N3C=CNC3)C2)C1
InChIInChI=1S/C25H33F3N6O4S/c26-25(27,28)20-7-5-18(6-8-20)13-30-23(35)22-4-2-11-34(22)24(36)19-3-1-10-32(14-19)39(37,38)33-15-21(16-33)31-12-9-29-17-31/h5-9,12,19,21-22,29H,1-4,10-11,13-17H2,(H,30,35)/t19-,22+/m0/s1
InChIKeyHABSWAIEJYKZNS-SIKLNZKXSA-N
XLogP1.29
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(3,3-difluoropyrrolidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138472808
(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-(trifluoromethoxy)cyclobutyl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 169284119
(2R)-1-[(3S)-1-[(1-acetylazetidin-3-yl)sulfamoyl]piperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138471397
1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20911306
(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138466748
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
(2R)-N-[(6-chloro-3-pyridinyl)methyl]-1-[1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 162779711
(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
molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 142545191
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(N3C=CNC3)C2)C1.
What is the InChIKey of (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HABSWAIEJYKZNS-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H33F3N6O4S/c26-25(27,28)20-7-5-18(6-8-20)13-30-23(35)22-4-2-11-34(22)24(36)19-3-1-10-32(14-19)39(37,38)33-15-21(16-33)31-12-9-29-17-31/h5-9,12,19,21-22,29H,1-4,10-11,13-17H2,(H,30,35)/t19-,22+/m0/s1.
What are the key properties of (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-1-[3-(1,2-dihydroimidazol-3-yl)azetidin-1-yl]sulfonylpiperidine-3-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).