(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C25H31F3N4O — CID 159915214

IUPAC(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCC[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31F3N4O/c1-18-15-31(21-13-22(26)24(28)23(27)14-21)11-12-32(18)25(33)29-9-7-20-8-10-30(17-20)16-19-5-3-2-4-6-19/h2-6,13-14,18,20H,7-12,15-17H2,1H3,(H,29,33)/t18-,20+/m1/s1
InChIKeyNXRPKADNGWGFKY-QUCCMNQESA-N
MW460.54 g/mol
LogP4.24
Rot. Bonds6

About (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 159915214) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID159915214
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC Name(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCC[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31F3N4O/c1-18-15-31(21-13-22(26)24(28)23(27)14-21)11-12-32(18)25(33)29-9-7-20-8-10-30(17-20)16-19-5-3-2-4-6-19/h2-6,13-14,18,20H,7-12,15-17H2,1H3,(H,29,33)/t18-,20+/m1/s1
InChIKeyNXRPKADNGWGFKY-QUCCMNQESA-N
XLogP4.24
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 159915214) is (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCC[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is NXRPKADNGWGFKY-QUCCMNQESA-N. The full InChI is InChI=1S/C25H31F3N4O/c1-18-15-31(21-13-22(26)24(28)23(27)14-21)11-12-32(18)25(33)29-9-7-20-8-10-30(17-20)16-19-5-3-2-4-6-19/h2-6,13-14,18,20H,7-12,15-17H2,1H3,(H,29,33)/t18-,20+/m1/s1.
What are the key properties of (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 159915214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).