N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H30F3N5O — CID 58867740

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C24H30F3N5O/c1-29(2)20-11-12-32(17-20)19-9-7-18(8-10-19)28-23(33)31-15-13-30(14-16-31)22-6-4-3-5-21(22)24(25,26)27/h3-10,20H,11-17H2,1-2H3,(H,28,33)
InChIKeyWFEAYISFBITEOH-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.20
Rot. Bonds4

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

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 58867740) has the molecular formula C24H30F3N5O and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID58867740
Molecular FormulaC24H30F3N5O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCN(C)C1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cc2)C1
InChIInChI=1S/C24H30F3N5O/c1-29(2)20-11-12-32(17-20)19-9-7-18(8-10-19)28-23(33)31-15-13-30(14-16-31)22-6-4-3-5-21(22)24(25,26)27/h3-10,20H,11-17H2,1-2H3,(H,28,33)
InChIKeyWFEAYISFBITEOH-UHFFFAOYSA-N
XLogP4.20
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
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]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 58866514
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)piperidine-1-carboxamide
CID 58866822
4-(2-chlorophenoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 58867845
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 58866847
4-(2-hydroxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 86988121
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane-3-carboxamide
CID 58867186
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-phenoxy-3-(trifluoromethyl)benzamide
CID 58867681
N-propan-2-yl-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113078021
2-chloro-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetamide
CID 67147914

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 58867740) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CN(C)C1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4C(F)(F)F)CC3)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is WFEAYISFBITEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-29(2)20-11-12-32(17-20)19-9-7-18(8-10-19)28-23(33)31-15-13-30(14-16-31)22-6-4-3-5-21(22)24(25,26)27/h3-10,20H,11-17H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58867740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).