N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C22H17F4N5O3 — CID 118233975

IUPACN-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F4N5O3/c23-17-8-5-14(9-16(17)22(24,25)26)30-21(33)29-13-3-6-15(7-4-13)34-19-10-18(27-11-28-19)31-20(32)12-1-2-12/h3-12H,1-2H2,(H2,29,30,33)(H,27,28,31,32)
InChIKeyCEKYJFLJZGDBHL-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.42
Rot. Bonds6

About N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233975) has the molecular formula C22H17F4N5O3 and a molecular weight of 475.40 g/mol. Its IUPAC name is N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233975
Molecular FormulaC22H17F4N5O3
Molecular Weight475.40 g/mol
Exact Mass475.13
IUPAC NameN-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H17F4N5O3/c23-17-8-5-14(9-16(17)22(24,25)26)30-21(33)29-13-3-6-15(7-4-13)34-19-10-18(27-11-28-19)31-20(32)12-1-2-12/h3-12H,1-2H2,(H2,29,30,33)(H,27,28,31,32)
InChIKeyCEKYJFLJZGDBHL-UHFFFAOYSA-N
XLogP5.42
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 25231150
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 72945585
N-[6-[4-[[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 155803650
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
N-[6-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 147478703
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297
N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[6-[4-[3-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 158957963

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233975) is N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is O=C(Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is CEKYJFLJZGDBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3/c23-17-8-5-14(9-16(17)22(24,25)26)30-21(33)29-13-3-6-15(7-4-13)34-19-10-18(27-11-28-19)31-20(32)12-1-2-12/h3-12H,1-2H2,(H2,29,30,33)(H,27,28,31,32).
What are the key properties of N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 475.40 g/mol, XLogP of 5.42, 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-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).