N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide

C26H31F3N6O3 — CID 16745810

IUPACN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N6O3/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-23(36)18-5-4-17(2)22(14-18)32-25(38)35-9-8-30-24(35)37/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,30,37)(H,31,36)(H,32,38)
InChIKeyAZJMVUHGKDUETK-UHFFFAOYSA-N
MW532.57 g/mol
LogP3.96
Rot. Bonds6

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide (PubChem CID 16745810) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
PubChem CID16745810
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC NameN-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H31F3N6O3/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-23(36)18-5-4-17(2)22(14-18)32-25(38)35-9-8-30-24(35)37/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,30,37)(H,31,36)(H,32,38)
InChIKeyAZJMVUHGKDUETK-UHFFFAOYSA-N
XLogP3.96
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 16745811
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
4-chloro-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-hydroxybenzamide
CID 135385738
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-yl-2-pyridinyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11284583
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide;trihydrochloride
CID 91826514
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylbenzamide
CID 118879914
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 172907517
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[5-(methylamino)pyrazin-2-yl]methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 134359923
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(7H-purin-6-yloxy)benzamide
CID 71254198

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide?
The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide (CID 16745810) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide.
What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide?
The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide?
The InChIKey is AZJMVUHGKDUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-23(36)18-5-4-17(2)22(14-18)32-25(38)35-9-8-30-24(35)37/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,30,37)(H,31,36)(H,32,38).
What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide?
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2-oxoimidazolidine-1-carboxamide is sourced from PubChem (CID 16745810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).