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

C25H23ClF3N7O2 — CID 121472276

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c2)n1
InChIInChI=1S/C25H23ClF3N7O2/c1-15(37)14-32-23-31-8-7-21(35-23)36-10-9-30-22(36)12-16-3-2-4-17(11-16)33-24(38)34-18-5-6-19(20(26)13-18)25(27,28)29/h2-11,13,15,37H,12,14H2,1H3,(H,31,32,35)(H2,33,34,38)/t15-/m0/s1
InChIKeyBZLWSSJBGYEHFO-HNNXBMFYSA-N
MW545.95 g/mol
LogP5.36
Rot. Bonds8

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (PubChem CID 121472276) has the molecular formula C25H23ClF3N7O2 and a molecular weight of 545.95 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
PubChem CID121472276
Molecular FormulaC25H23ClF3N7O2
Molecular Weight545.95 g/mol
Exact Mass545.16
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c2)n1
InChIInChI=1S/C25H23ClF3N7O2/c1-15(37)14-32-23-31-8-7-21(35-23)36-10-9-30-22(36)12-16-3-2-4-17(11-16)33-24(38)34-18-5-6-19(20(26)13-18)25(27,28)29/h2-11,13,15,37H,12,14H2,1H3,(H,31,32,35)(H2,33,34,38)/t15-/m0/s1
InChIKeyBZLWSSJBGYEHFO-HNNXBMFYSA-N
XLogP5.36
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea (CID 121472276) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)c2)n1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
The InChIKey is BZLWSSJBGYEHFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2/c1-15(37)14-32-23-31-8-7-21(35-23)36-10-9-30-22(36)12-16-3-2-4-17(11-16)33-24(38)34-18-5-6-19(20(26)13-18)25(27,28)29/h2-11,13,15,37H,12,14H2,1H3,(H,31,32,35)(H2,33,34,38)/t15-/m0/s1.
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea has a molecular weight of 545.95 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea is sourced from PubChem (CID 121472276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).