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

C25H21ClF3N3O3 — CID 158475538

IUPACN-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34)
InChIKeyHGWQWJDGLSSDIP-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.95
Rot. Bonds8

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

N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 158475538) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID158475538
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC NameN-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34)
InChIKeyHGWQWJDGLSSDIP-UHFFFAOYSA-N
XLogP5.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 171352305
N-[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]pyrimidin-4-yl]acetamide
CID 58272874
2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58434716
3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674702
6-(6-chloropyrimidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 91235202
N-[6-[4-[4-[4-chloro-3-(1,1-difluoroethyl)phenyl]butanoylamino]-2-fluoro-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 123333360
N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)phenyl]propanoylamino]-4-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 123574719
N-[4-[4-[7-[4-chloro-3-(difluoromethyl)phenyl]-4-oxoheptyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 123699594
N-[6-[3-[3-[4-fluoro-3-(trifluoromethyl)anilino]-3-oxopropyl]-5-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 123880598
N-[6-[3-[3-[4-chloro-3-(1,1-difluoroethyl)phenyl]propanoylamino]-5-fluorophenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 123963445
N-[6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 124011817
N-[6-[4-[[2-[4-chloro-3-(1,1-difluoroethyl)phenyl]acetyl]amino]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CID 134409038

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 158475538) is N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is HGWQWJDGLSSDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-14-8-19(35-23-12-22(30-13-31-23)32-24(34)16-3-4-16)6-5-17(14)11-18(33)9-15-2-7-21(26)20(10-15)25(27,28)29/h2,5-8,10,12-13,16H,3-4,9,11H2,1H3,(H,30,31,32,34).
What are the key properties of N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 503.91 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158475538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).