(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride

C21H20ClF7N2O — CID 44531387

IUPAC(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CNC[C@@H]1c1ccc(F)cc1.Cl
InChIInChI=1S/C21H19F7N2O.ClH/c1-30(11-12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)19(31)18-10-29-9-17(18)13-2-4-16(22)5-3-13;/h2-8,17-18,29H,9-11H2,1H3;1H/t17-,18+;/m1./s1
InChIKeySRBUPWYEDVKGDS-URBRKQAFSA-N
MW484.84 g/mol
LogP5.25
Rot. Bonds4

About (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 44531387) has the molecular formula C21H20ClF7N2O and a molecular weight of 484.84 g/mol. Its IUPAC name is (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID44531387
Molecular FormulaC21H20ClF7N2O
Molecular Weight484.84 g/mol
Exact Mass484.12
IUPAC Name(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CNC[C@@H]1c1ccc(F)cc1.Cl
InChIInChI=1S/C21H19F7N2O.ClH/c1-30(11-12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)19(31)18-10-29-9-17(18)13-2-4-16(22)5-3-13;/h2-8,17-18,29H,9-11H2,1H3;1H/t17-,18+;/m1./s1
InChIKeySRBUPWYEDVKGDS-URBRKQAFSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(cyclohexanecarbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
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(3R,4S)-N3-(3,5-bis(trifluoromethyl)benzyl)-N1-cyclohexyl-N3-methyl-4-phenylpyrrolidine-1,3-dicarboxamide
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CID 44433789
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(3S,4R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-acetylpiperidine-4-carbonyl)-N-methyl-4-phenylpyrrolidine-3-carboxamide
CID 44433810
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CID 52946919
(3S,4S)-4-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-N,4-N-dimethylpiperidine-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride (CID 44531387) is (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CNC[C@@H]1c1ccc(F)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is SRBUPWYEDVKGDS-URBRKQAFSA-N. The full InChI is InChI=1S/C21H19F7N2O.ClH/c1-30(11-12-6-14(20(23,24)25)8-15(7-12)21(26,27)28)19(31)18-10-29-9-17(18)13-2-4-16(22)5-3-13;/h2-8,17-18,29H,9-11H2,1H3;1H/t17-,18+;/m1./s1.
What are the key properties of (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 484.84 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 44531387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).