(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C28H25F3N2O5 — CID 98421621

IUPAC(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C28H25F3N2O5/c1-36-21-8-6-18(7-9-21)27(35)33-14-22(19-3-2-4-20(12-19)28(29,30)31)23(15-33)26(34)32-13-17-5-10-24-25(11-17)38-16-37-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)/t22-,23-/m1/s1
InChIKeyINKGERNUAMEXGH-DHIUTWEWSA-N
MW526.51 g/mol
LogP4.61
Rot. Bonds6

About (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 98421621) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID98421621
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C28H25F3N2O5/c1-36-21-8-6-18(7-9-21)27(35)33-14-22(19-3-2-4-20(12-19)28(29,30)31)23(15-33)26(34)32-13-17-5-10-24-25(11-17)38-16-37-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)/t22-,23-/m1/s1
InChIKeyINKGERNUAMEXGH-DHIUTWEWSA-N
XLogP4.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680343
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680359
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680347
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149052
1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680356
(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
1-(4-methoxybenzoyl)-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680313
(3S,4S)-N-benzyl-1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148992

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 98421621) is (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)[C@H](C(=O)NCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is INKGERNUAMEXGH-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-36-21-8-6-18(7-9-21)27(35)33-14-22(19-3-2-4-20(12-19)28(29,30)31)23(15-33)26(34)32-13-17-5-10-24-25(11-17)38-16-37-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)/t22-,23-/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98421621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).