(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide

C26H29F4N3O2 — CID 138471588

IUPAC(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide
SMILESCCNc1ccc(C)cc1C(=O)N1CCC[C@@H]1C(=O)NC(c1ccc(C(F)(F)F)cc1F)C1CC1
InChIInChI=1S/C26H29F4N3O2/c1-3-31-21-11-6-15(2)13-19(21)25(35)33-12-4-5-22(33)24(34)32-23(16-7-8-16)18-10-9-17(14-20(18)27)26(28,29)30/h6,9-11,13-14,16,22-23,31H,3-5,7-8,12H2,1-2H3,(H,32,34)/t22-,23?/m1/s1
InChIKeySCVYQPQEFFUPPO-WTQRLHSKSA-N
MW491.53 g/mol
LogP5.46
Rot. Bonds7

About (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide

(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide (PubChem CID 138471588) has the molecular formula C26H29F4N3O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide
PubChem CID138471588
Molecular FormulaC26H29F4N3O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide
SMILESCCNc1ccc(C)cc1C(=O)N1CCC[C@@H]1C(=O)NC(c1ccc(C(F)(F)F)cc1F)C1CC1
InChIInChI=1S/C26H29F4N3O2/c1-3-31-21-11-6-15(2)13-19(21)25(35)33-12-4-5-22(33)24(34)32-23(16-7-8-16)18-10-9-17(14-20(18)27)26(28,29)30/h6,9-11,13-14,16,22-23,31H,3-5,7-8,12H2,1-2H3,(H,32,34)/t22-,23?/m1/s1
InChIKeySCVYQPQEFFUPPO-WTQRLHSKSA-N
XLogP5.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 165075068
(2R)-1-(4-amino-3-methylsulfonylbenzoyl)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155004912
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
CID 138473086
(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466599
(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide
CID 167180213
[2-(ethylamino)-5-methylphenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 62510499
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
(3R)-1-[(2R)-1-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]pyrrolidin-2-yl]-3-cyclopropyl-3-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 162026073
(1R,3R,5S,6R)-2-[5-(cyclobutylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466976
(1R,3R,5S)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-[5-methylsulfonyl-2-(propan-2-ylamino)benzoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142545135
(3R)-2-[2-(tert-butylamino)-5-methylsulfonylbenzoyl]-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170251084
(1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 138466762

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide (CID 138471588) is (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide is CCNc1ccc(C)cc1C(=O)N1CCC[C@@H]1C(=O)NC(c1ccc(C(F)(F)F)cc1F)C1CC1.
What is the InChIKey of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is SCVYQPQEFFUPPO-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H29F4N3O2/c1-3-31-21-11-6-15(2)13-19(21)25(35)33-12-4-5-22(33)24(34)32-23(16-7-8-16)18-10-9-17(14-20(18)27)26(28,29)30/h6,9-11,13-14,16,22-23,31H,3-5,7-8,12H2,1-2H3,(H,32,34)/t22-,23?/m1/s1.
What are the key properties of (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide?
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-[2-(ethylamino)-5-methylbenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138471588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).