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

C25H21ClF3N7O3 — CID 46881767

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C25H21ClF3N7O3/c1-14(37)13-32-23-31-9-8-20(35-23)36-11-10-30-22(36)21(38)15-2-4-16(5-3-15)33-24(39)34-17-6-7-19(26)18(12-17)25(27,28)29/h2-12,14,37H,13H2,1H3,(H,31,32,35)(H2,33,34,39)/t14-/m0/s1
InChIKeyUPSKPAPDLKEKDD-AWEZNQCLSA-N
MW559.94 g/mol
LogP5.00
Rot. Bonds8

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea (PubChem CID 46881767) has the molecular formula C25H21ClF3N7O3 and a molecular weight of 559.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea
PubChem CID46881767
Molecular FormulaC25H21ClF3N7O3
Molecular Weight559.94 g/mol
Exact Mass559.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea
SMILESC[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C25H21ClF3N7O3/c1-14(37)13-32-23-31-9-8-20(35-23)36-11-10-30-22(36)21(38)15-2-4-16(5-3-15)33-24(39)34-17-6-7-19(26)18(12-17)25(27,28)29/h2-12,14,37H,13H2,1H3,(H,31,32,35)(H2,33,34,39)/t14-/m0/s1
InChIKeyUPSKPAPDLKEKDD-AWEZNQCLSA-N
XLogP5.00
TPSA134.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea (CID 46881767) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea is C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea?
The InChIKey is UPSKPAPDLKEKDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClF3N7O3/c1-14(37)13-32-23-31-9-8-20(35-23)36-11-10-30-22(36)21(38)15-2-4-16(5-3-15)33-24(39)34-17-6-7-19(26)18(12-17)25(27,28)29/h2-12,14,37H,13H2,1H3,(H,31,32,35)(H2,33,34,39)/t14-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea has a molecular weight of 559.94 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]urea is sourced from PubChem (CID 46881767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).