N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C23H19ClF3N5O4 — CID 72696926

IUPACN-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C23H19ClF3N5O4/c1-12-8-15(35-20-10-19(28-11-29-20)32-21(33)13-2-3-13)5-7-17(12)31-22(34)30-14-4-6-16(24)18(9-14)36-23(25,26)27/h4-11,13H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyWYTAORHJLKHKMN-UHFFFAOYSA-N
MW521.88 g/mol
LogP6.12
Rot. Bonds7

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

N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 72696926) has the molecular formula C23H19ClF3N5O4 and a molecular weight of 521.88 g/mol. Its IUPAC name is N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID72696926
Molecular FormulaC23H19ClF3N5O4
Molecular Weight521.88 g/mol
Exact Mass521.11
IUPAC NameN-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C23H19ClF3N5O4/c1-12-8-15(35-20-10-19(28-11-29-20)32-21(33)13-2-3-13)5-7-17(12)31-22(34)30-14-4-6-16(24)18(9-14)36-23(25,26)27/h4-11,13H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33)
InChIKeyWYTAORHJLKHKMN-UHFFFAOYSA-N
XLogP6.12
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 72696926) is N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is WYTAORHJLKHKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O4/c1-12-8-15(35-20-10-19(28-11-29-20)32-21(33)13-2-3-13)5-7-17(12)31-22(34)30-14-4-6-16(24)18(9-14)36-23(25,26)27/h4-11,13H,2-3H2,1H3,(H2,30,31,34)(H,28,29,32,33).
What are the key properties of N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 521.88 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]carbamoylamino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 72696926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).