1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide

C24H29F3N4O — CID 166062233

IUPAC1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2)C1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)19-10-13-31(14-11-19)22-7-5-21(6-8-22)29-20-3-1-17(2-4-20)15-30-12-9-18(16-30)23(28)32/h1-8,18-19,29H,9-16H2,(H2,28,32)
InChIKeyCYOWSDWIUHOOPY-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.52
Rot. Bonds6

About 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide

1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 166062233) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID166062233
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2)C1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)19-10-13-31(14-11-19)22-7-5-21(6-8-22)29-20-3-1-17(2-4-20)15-30-12-9-18(16-30)23(28)32/h1-8,18-19,29H,9-16H2,(H2,28,32)
InChIKeyCYOWSDWIUHOOPY-UHFFFAOYSA-N
XLogP4.52
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.52
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

4-amino-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]butanamide
CID 166062587
N-phenyl-4-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166061952
2-amino-N-methyl-4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]benzamide
CID 167299959
N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752889
3-(2-oxopyrrolidin-1-yl)-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]propanamide
CID 166062263
1-(4-ethylphenyl)pyrrolidine-3-carboxamide
CID 117008157
1-[[4-[(2-amino-2-methylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 119872107
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
2-benzyl-5-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-3H-isoindol-1-one
CID 167300255
1-[[4-(3-aminopropanoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119872163
1-[(4-aminophenyl)methyl]piperidine-4-carboxamide
CID 16788434
(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide (CID 166062233) is 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(Cc2ccc(Nc3ccc(N4CCC(C(F)(F)F)CC4)cc3)cc2)C1.
What is the InChIKey of 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is CYOWSDWIUHOOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c25-24(26,27)19-10-13-31(14-11-19)22-7-5-21(6-8-22)29-20-3-1-17(2-4-20)15-30-12-9-18(16-30)23(28)32/h1-8,18-19,29H,9-16H2,(H2,28,32).
What are the key properties of 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide?
1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 166062233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).