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

C22H16ClF4N5O3 — CID 118233878

IUPACN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F
InChIInChI=1S/C22H16ClF4N5O3/c23-15-5-3-12(7-14(15)22(25,26)27)30-21(34)31-17-6-4-13(8-16(17)24)35-19-9-18(28-10-29-19)32-20(33)11-1-2-11/h3-11H,1-2H2,(H2,30,31,34)(H,28,29,32,33)
InChIKeyBQXWKDUCYCISEQ-UHFFFAOYSA-N
MW509.85 g/mol
LogP6.07
Rot. Bonds6

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

N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118233878) has the molecular formula C22H16ClF4N5O3 and a molecular weight of 509.85 g/mol. Its IUPAC name is N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118233878
Molecular FormulaC22H16ClF4N5O3
Molecular Weight509.85 g/mol
Exact Mass509.09
IUPAC NameN-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F
InChIInChI=1S/C22H16ClF4N5O3/c23-15-5-3-12(7-14(15)22(25,26)27)30-21(34)31-17-6-4-13(8-16(17)24)35-19-9-18(28-10-29-19)32-20(33)11-1-2-11/h3-11H,1-2H2,(H2,30,31,34)(H,28,29,32,33)
InChIKeyBQXWKDUCYCISEQ-UHFFFAOYSA-N
XLogP6.07
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.85
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118233878) is N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2cc(NC(=O)C3CC3)ncn2)cc1F.
What is the InChIKey of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is BQXWKDUCYCISEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3/c23-15-5-3-12(7-14(15)22(25,26)27)30-21(34)31-17-6-4-13(8-16(17)24)35-19-9-18(28-10-29-19)32-20(33)11-1-2-11/h3-11H,1-2H2,(H2,30,31,34)(H,28,29,32,33).
What are the key properties of N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 509.85 g/mol, XLogP of 6.07, 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]-3-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118233878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).