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

C25H22ClF3N6O2 — CID 118705805

IUPAC4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H22ClF3N6O2/c1-15(36)14-32-24-31-8-7-21(34-24)35-10-9-30-22(35)12-16-3-2-4-18(11-16)33-23(37)17-5-6-20(26)19(13-17)25(27,28)29/h2-11,13,15,36H,12,14H2,1H3,(H,33,37)(H,31,32,34)/t15-/m0/s1
InChIKeyDXYHRYDYJPPDMS-HNNXBMFYSA-N
MW530.94 g/mol
LogP4.97
Rot. Bonds8

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

4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 118705805) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID118705805
Molecular FormulaC25H22ClF3N6O2
Molecular Weight530.94 g/mol
Exact Mass530.14
IUPAC Name4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C25H22ClF3N6O2/c1-15(36)14-32-24-31-8-7-21(34-24)35-10-9-30-22(35)12-16-3-2-4-18(11-16)33-23(37)17-5-6-20(26)19(13-17)25(27,28)29/h2-11,13,15,36H,12,14H2,1H3,(H,33,37)(H,31,32,34)/t15-/m0/s1
InChIKeyDXYHRYDYJPPDMS-HNNXBMFYSA-N
XLogP4.97
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 118705805) is 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DXYHRYDYJPPDMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c1-15(36)14-32-24-31-8-7-21(34-24)35-10-9-30-22(35)12-16-3-2-4-18(11-16)33-23(37)17-5-6-20(26)19(13-17)25(27,28)29/h2-11,13,15,36H,12,14H2,1H3,(H,33,37)(H,31,32,34)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.94 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118705805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).