4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide

C24H20ClF3N6O2 — CID 46881587

IUPAC4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H20ClF3N6O2/c1-14(35)13-31-23-30-9-8-20(33-23)34-11-10-29-21(34)15-2-5-17(6-3-15)32-22(36)16-4-7-19(25)18(12-16)24(26,27)28/h2-12,14,35H,13H2,1H3,(H,32,36)(H,30,31,33)/t14-/m0/s1
InChIKeyNOKKNCKAYMRZOK-AWEZNQCLSA-N
MW516.91 g/mol
LogP5.05
Rot. Bonds7

About 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46881587) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46881587
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC Name4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H20ClF3N6O2/c1-14(35)13-31-23-30-9-8-20(33-23)34-11-10-29-21(34)15-2-5-17(6-3-15)32-22(36)16-4-7-19(25)18(12-16)24(26,27)28/h2-12,14,35H,13H2,1H3,(H,32,36)(H,30,31,33)/t14-/m0/s1
InChIKeyNOKKNCKAYMRZOK-AWEZNQCLSA-N
XLogP5.05
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46881587) is 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NOKKNCKAYMRZOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-14(35)13-31-23-30-9-8-20(33-23)34-11-10-29-21(34)15-2-5-17(6-3-15)32-22(36)16-4-7-19(25)18(12-16)24(26,27)28/h2-12,14,35H,13H2,1H3,(H,32,36)(H,30,31,33)/t14-/m0/s1.
What are the key properties of 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 516.91 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46881587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).