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

C28H25F3N2O4 — CID 42680343

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C28H25F3N2O4/c1-17-5-8-19(9-6-17)27(35)33-14-22(20-3-2-4-21(12-20)28(29,30)31)23(15-33)26(34)32-13-18-7-10-24-25(11-18)37-16-36-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)
InChIKeyKZXZIEZYHMTZFS-UHFFFAOYSA-N
MW510.51 g/mol
LogP4.91
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42680343) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42680343
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C28H25F3N2O4/c1-17-5-8-19(9-6-17)27(35)33-14-22(20-3-2-4-21(12-20)28(29,30)31)23(15-33)26(34)32-13-18-7-10-24-25(11-18)37-16-36-24/h2-12,22-23H,13-16H2,1H3,(H,32,34)
InChIKeyKZXZIEZYHMTZFS-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149050
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
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
N-benzyl-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680322
1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680356
1-(1,3-benzodioxole-5-carbonyl)-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680337
(3S,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148986
(3R,4R)-1-benzoyl-N-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93148987
1-(1,3-benzodioxole-5-carbonyl)-N-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42680494
(3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93152768
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42680343) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1ccc(C(=O)N2CC(C(=O)NCc3ccc4c(c3)OCO4)C(c3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KZXZIEZYHMTZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c1-17-5-8-19(9-6-17)27(35)33-14-22(20-3-2-4-21(12-20)28(29,30)31)23(15-33)26(34)32-13-18-7-10-24-25(11-18)37-16-36-24/h2-12,22-23H,13-16H2,1H3,(H,32,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylbenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).