3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

C24H26F7N3O — CID 11364153

IUPAC3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCc1cc(F)ccc1C1C(CN)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F7N3O/c1-13-8-19(25)4-5-20(13)21-15(12-32)6-7-34(21)22(35)33(3)14(2)16-9-17(23(26,27)28)11-18(10-16)24(29,30)31/h4-5,8-11,14-15,21H,6-7,12,32H2,1-3H3
InChIKeyXLYQVLKJHDGJOX-UHFFFAOYSA-N
MW505.48 g/mol
LogP6.31
Rot. Bonds4

About 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 11364153) has the molecular formula C24H26F7N3O and a molecular weight of 505.48 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID11364153
Molecular FormulaC24H26F7N3O
Molecular Weight505.48 g/mol
Exact Mass505.20
IUPAC Name3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCc1cc(F)ccc1C1C(CN)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H26F7N3O/c1-13-8-19(25)4-5-20(13)21-15(12-32)6-7-34(21)22(35)33(3)14(2)16-9-17(23(26,27)28)11-18(10-16)24(29,30)31/h4-5,8-11,14-15,21H,6-7,12,32H2,1-3H3
InChIKeyXLYQVLKJHDGJOX-UHFFFAOYSA-N
XLogP6.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
(2R,3S)-3-(azetidin-1-ylmethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 91048882
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11319295
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate
CID 11456226
(2S,4R)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-hydroxypropanoyl)-N-methylpiperidine-1-carboxamide
CID 89135166
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 143926068
4-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 129233486
(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037867

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (CID 11364153) is 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is Cc1cc(F)ccc1C1C(CN)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is XLYQVLKJHDGJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F7N3O/c1-13-8-19(25)4-5-20(13)21-15(12-32)6-7-34(21)22(35)33(3)14(2)16-9-17(23(26,27)28)11-18(10-16)24(29,30)31/h4-5,8-11,14-15,21H,6-7,12,32H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 11364153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).