(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C22H25F3N4O — CID 155557664

IUPAC(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)20-8-5-16(12-27-20)18-13-26-14-19(18)21(30)28-11-15-3-6-17(7-4-15)29-9-1-2-10-29/h3-8,12,18-19,26H,1-2,9-11,13-14H2,(H,28,30)/t18-,19+/m1/s1
InChIKeyZVHPCQVLRVXJBO-MOPGFXCFSA-N
MW418.46 g/mol
LogP3.32
Rot. Bonds5

About (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 155557664) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID155557664
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)20-8-5-16(12-27-20)18-13-26-14-19(18)21(30)28-11-15-3-6-17(7-4-15)29-9-1-2-10-29/h3-8,12,18-19,26H,1-2,9-11,13-14H2,(H,28,30)/t18-,19+/m1/s1
InChIKeyZVHPCQVLRVXJBO-MOPGFXCFSA-N
XLogP3.32
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 155557664) is (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is ZVHPCQVLRVXJBO-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H25F3N4O/c23-22(24,25)20-8-5-16(12-27-20)18-13-26-14-19(18)21(30)28-11-15-3-6-17(7-4-15)29-9-1-2-10-29/h3-8,12,18-19,26H,1-2,9-11,13-14H2,(H,28,30)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155557664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).