N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide

C24H29F3N4O — CID 168752889

IUPACN-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1)C1CCCN1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)18-11-14-31(15-12-18)21-9-7-20(8-10-21)30-19-5-3-17(4-6-19)16-29-23(32)22-2-1-13-28-22/h3-10,18,22,28,30H,1-2,11-16H2,(H,29,32)
InChIKeyUJIVBONDINUYQJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.58
Rot. Bonds6

About N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide

N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168752889) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID168752889
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC NameN-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1)C1CCCN1
InChIInChI=1S/C24H29F3N4O/c25-24(26,27)18-11-14-31(15-12-18)21-9-7-20(8-10-21)30-19-5-3-17(4-6-19)16-29-23(32)22-2-1-13-28-22/h3-10,18,22,28,30H,1-2,11-16H2,(H,29,32)
InChIKeyUJIVBONDINUYQJ-UHFFFAOYSA-N
XLogP4.58
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
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
3-(2-oxopyrrolidin-1-yl)-N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]propanamide
CID 166062263
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
2-oxo-N-[[3-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 168752895
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
N-[[4-[[2-(4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 168752996
N-[[4-[[5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 166062559
N-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82132903
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
(2S)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-2-carboxamide
CID 119694507

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 168752889) is N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)cc1)C1CCCN1.
What is the InChIKey of N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UJIVBONDINUYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c25-24(26,27)18-11-14-31(15-12-18)21-9-7-20(8-10-21)30-19-5-3-17(4-6-19)16-29-23(32)22-2-1-13-28-22/h3-10,18,22,28,30H,1-2,11-16H2,(H,29,32).
What are the key properties of N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide?
N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168752889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).