(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide

C32H31F4N4O3S+ — CID 91185592

IUPAC(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(NCc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H30F4N4O3S/c1-22-6-5-17-40(22,44(42,43)28-15-13-27(33)14-16-28)31(41)38-21-24-18-29(25-9-11-26(12-10-25)32(34,35)36)39-30(19-24)37-20-23-7-3-2-4-8-23/h2-4,7-16,18-19,22H,5-6,17,20-21H2,1H3,(H-,37,38,39,41)/p+1/t22-,40?/m1/s1
InChIKeyNYHQWFWCOMZFKH-ZBRSPMBWSA-O
MW627.68 g/mol
LogP7.12
Rot. Bonds8

About (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91185592) has the molecular formula C32H31F4N4O3S+ and a molecular weight of 627.68 g/mol. Its IUPAC name is (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91185592
Molecular FormulaC32H31F4N4O3S+
Molecular Weight627.68 g/mol
Exact Mass627.20
IUPAC Name(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(NCc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H30F4N4O3S/c1-22-6-5-17-40(22,44(42,43)28-15-13-27(33)14-16-28)31(41)38-21-24-18-29(25-9-11-26(12-10-25)32(34,35)36)39-30(19-24)37-20-23-7-3-2-4-8-23/h2-4,7-16,18-19,22H,5-6,17,20-21H2,1H3,(H-,37,38,39,41)/p+1/t22-,40?/m1/s1
InChIKeyNYHQWFWCOMZFKH-ZBRSPMBWSA-O
XLogP7.12
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91185592) is (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NCc1cc(NCc2ccccc2)nc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is NYHQWFWCOMZFKH-ZBRSPMBWSA-O. The full InChI is InChI=1S/C32H30F4N4O3S/c1-22-6-5-17-40(22,44(42,43)28-15-13-27(33)14-16-28)31(41)38-21-24-18-29(25-9-11-26(12-10-25)32(34,35)36)39-30(19-24)37-20-23-7-3-2-4-8-23/h2-4,7-16,18-19,22H,5-6,17,20-21H2,1H3,(H-,37,38,39,41)/p+1/t22-,40?/m1/s1.
What are the key properties of (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 627.68 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-(benzylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91185592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).