(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C25H25F4N3O3 — CID 51049748

IUPAC(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O3/c26-19-11-10-17(14-18(19)25(27,28)29)23(34)32-13-5-9-21(32)24(35)31-12-4-8-20(31)22(33)30-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,30,33)/t20-,21+/m0/s1
InChIKeySRRRPGVKYULTFB-LEWJYISDSA-N
MW491.49 g/mol
LogP3.76
Rot. Bonds5

About (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 51049748) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID51049748
Molecular FormulaC25H25F4N3O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N3O3/c26-19-11-10-17(14-18(19)25(27,28)29)23(34)32-13-5-9-21(32)24(35)31-12-4-8-20(31)22(33)30-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,30,33)/t20-,21+/m0/s1
InChIKeySRRRPGVKYULTFB-LEWJYISDSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049779
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
(2R)-N-benzyl-1-[(2R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049744
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
1-(3-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 46757142
(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
1-benzoyl-N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 112821500
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 51049748) is (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is SRRRPGVKYULTFB-LEWJYISDSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c26-19-11-10-17(14-18(19)25(27,28)29)23(34)32-13-5-9-21(32)24(35)31-12-4-8-20(31)22(33)30-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,20-21H,4-5,8-9,12-13,15H2,(H,30,33)/t20-,21+/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 491.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51049748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).