N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C23H18ClF4N5O3 — CID 72945585

IUPACN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF4N5O3/c1-11-6-18(36-20-9-19(29-10-30-20)33-21(34)12-2-3-12)16(25)8-17(11)32-22(35)31-13-4-5-15(24)14(7-13)23(26,27)28/h4-10,12H,2-3H2,1H3,(H2,31,32,35)(H,29,30,33,34)
InChIKeyAPCHTSVTEWBRLJ-UHFFFAOYSA-N
MW523.87 g/mol
LogP6.38
Rot. Bonds6

About N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 72945585) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID72945585
Molecular FormulaC23H18ClF4N5O3
Molecular Weight523.87 g/mol
Exact Mass523.10
IUPAC NameN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF4N5O3/c1-11-6-18(36-20-9-19(29-10-30-20)33-21(34)12-2-3-12)16(25)8-17(11)32-22(35)31-13-4-5-15(24)14(7-13)23(26,27)28/h4-10,12H,2-3H2,1H3,(H2,31,32,35)(H,29,30,33,34)
InChIKeyAPCHTSVTEWBRLJ-UHFFFAOYSA-N
XLogP6.38
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118233975
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
N-[6-[4-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 153057964
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 170149340
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 72945585) is N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)c(F)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is APCHTSVTEWBRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c1-11-6-18(36-20-9-19(29-10-30-20)33-21(34)12-2-3-12)16(25)8-17(11)32-22(35)31-13-4-5-15(24)14(7-13)23(26,27)28/h4-10,12H,2-3H2,1H3,(H2,31,32,35)(H,29,30,33,34).
What are the key properties of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 523.87 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 72945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).