N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C26H31F3N4O2 — CID 154432926

IUPACN-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H31F3N4O2/c1-18(34)16-30-23-12-15-33(17-23)24-8-6-22(7-9-24)31-25(35)32-13-10-20(11-14-32)19-2-4-21(5-3-19)26(27,28)29/h2-9,20,23,30H,10-17H2,1H3,(H,31,35)
InChIKeyVCCCSTUBEHTLBY-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 154432926) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID154432926
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC NameN-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)C1
InChIInChI=1S/C26H31F3N4O2/c1-18(34)16-30-23-12-15-33(17-23)24-8-6-22(7-9-24)31-25(35)32-13-10-20(11-14-32)19-2-4-21(5-3-19)26(27,28)29/h2-9,20,23,30H,10-17H2,1H3,(H,31,35)
InChIKeyVCCCSTUBEHTLBY-UHFFFAOYSA-N
XLogP4.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58866968
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105593
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 21105571
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
4-(4-chlorophenyl)-N-[4-[3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867575
4-(4-chlorophenyl)-N-[4-[(3R)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867411
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 68750659
4-(4-chlorophenyl)-N-[4-[3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 143182310
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 154432926) is N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is CC(=O)CNC1CCN(c2ccc(NC(=O)N3CCC(c4ccc(C(F)(F)F)cc4)CC3)cc2)C1.
What is the InChIKey of N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is VCCCSTUBEHTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-18(34)16-30-23-12-15-33(17-23)24-8-6-22(7-9-24)31-25(35)32-13-10-20(11-14-32)19-2-4-21(5-3-19)26(27,28)29/h2-9,20,23,30H,10-17H2,1H3,(H,31,35).
What are the key properties of N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 154432926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).