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

C22H17ClF3N5O3 — CID 118231333

IUPACN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Oc2cc(NC(=O)C3CC3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O3/c23-17-7-6-14(9-16(17)22(24,25)26)30-21(33)29-13-2-1-3-15(8-13)34-19-10-18(27-11-28-19)31-20(32)12-4-5-12/h1-3,6-12H,4-5H2,(H2,29,30,33)(H,27,28,31,32)
InChIKeyZUZGEULUDIBXHS-UHFFFAOYSA-N
MW491.86 g/mol
LogP5.93
Rot. Bonds6

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

N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118231333) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118231333
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC NameN-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cccc(Oc2cc(NC(=O)C3CC3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O3/c23-17-7-6-14(9-16(17)22(24,25)26)30-21(33)29-13-2-1-3-15(8-13)34-19-10-18(27-11-28-19)31-20(32)12-4-5-12/h1-3,6-12H,4-5H2,(H2,29,30,33)(H,27,28,31,32)
InChIKeyZUZGEULUDIBXHS-UHFFFAOYSA-N
XLogP5.93
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.86
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118231333) is N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is O=C(Nc1cccc(Oc2cc(NC(=O)C3CC3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is ZUZGEULUDIBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c23-17-7-6-14(9-16(17)22(24,25)26)30-21(33)29-13-2-1-3-15(8-13)34-19-10-18(27-11-28-19)31-20(32)12-4-5-12/h1-3,6-12H,4-5H2,(H2,29,30,33)(H,27,28,31,32).
What are the key properties of N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 491.86 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118231333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).