(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C27H25F3N2O3 — CID 93148992

IUPAC(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccccc3)C2)c1
InChIInChI=1S/C27H25F3N2O3/c1-35-22-12-6-10-20(14-22)26(34)32-16-23(19-9-5-11-21(13-19)27(28,29)30)24(17-32)25(33)31-15-18-7-3-2-4-8-18/h2-14,23-24H,15-17H2,1H3,(H,31,33)/t23-,24-/m1/s1
InChIKeyDPVAEEBBLINAJM-DNQXCXABSA-N
MW482.50 g/mol
LogP4.89
Rot. Bonds6

About (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 93148992) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID93148992
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccccc3)C2)c1
InChIInChI=1S/C27H25F3N2O3/c1-35-22-12-6-10-20(14-22)26(34)32-16-23(19-9-5-11-21(13-19)27(28,29)30)24(17-32)25(33)31-15-18-7-3-2-4-8-18/h2-14,23-24H,15-17H2,1H3,(H,31,33)/t23-,24-/m1/s1
InChIKeyDPVAEEBBLINAJM-DNQXCXABSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680359
(3S,4R)-1-(3-methoxybenzoyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149034
(3R,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144938
(3S,4R)-1-(4-methoxybenzoyl)-N-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93144936
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
N-benzyl-1-(furan-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42825926
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 93148992) is (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1cccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccccc3)C2)c1.
What is the InChIKey of (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DPVAEEBBLINAJM-DNQXCXABSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-35-22-12-6-10-20(14-22)26(34)32-16-23(19-9-5-11-21(13-19)27(28,29)30)24(17-32)25(33)31-15-18-7-3-2-4-8-18/h2-14,23-24H,15-17H2,1H3,(H,31,33)/t23-,24-/m1/s1.
What are the key properties of (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 93148992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).