N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide

C18H16ClF3N4O3 — CID 142503876

IUPACN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1Cl)c1ccnc(NC(=O)C2CC2)n1
InChIInChI=1S/C18H16ClF3N4O3/c19-12-9-11(18(20,21)22)3-4-14(12)29-8-7-23-16(28)13-5-6-24-17(25-13)26-15(27)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,23,28)(H,24,25,26,27)
InChIKeyHZBADLPWWCLLKJ-UHFFFAOYSA-N
MW428.80 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide

N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide (PubChem CID 142503876) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide
PubChem CID142503876
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC NameN-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1Cl)c1ccnc(NC(=O)C2CC2)n1
InChIInChI=1S/C18H16ClF3N4O3/c19-12-9-11(18(20,21)22)3-4-14(12)29-8-7-23-16(28)13-5-6-24-17(25-13)26-15(27)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,23,28)(H,24,25,26,27)
InChIKeyHZBADLPWWCLLKJ-UHFFFAOYSA-N
XLogP3.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyrimidine-4-carboxamide
CID 137368052
N-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
CID 142503787
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 67509993
2-(cyclopropanecarbonylamino)-N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]pyridine-4-carboxamide;N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 155408184
N-[4-[4-[2-methyl-4-(trifluoromethyl)phenoxy]butanoyl]-2-pyridinyl]cyclopropanecarboxamide
CID 160918694
2-(cyclopropanecarbonylamino)-N-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-4-carboxamide
CID 138997636
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311806
2-(cyclopropylamino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109295527
N-[2-(2-chloro-4-propan-2-yloxyphenoxy)ethyl]cyclopropanecarboxamide
CID 54403626
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 113102845
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-6-methyl-2-(propanoylamino)pyrimidine-4-carboxamide
CID 142503835
4-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672202

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide (CID 142503876) is N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide is O=C(NCCOc1ccc(C(F)(F)F)cc1Cl)c1ccnc(NC(=O)C2CC2)n1.
What is the InChIKey of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide?
The InChIKey is HZBADLPWWCLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c19-12-9-11(18(20,21)22)3-4-14(12)29-8-7-23-16(28)13-5-6-24-17(25-13)26-15(27)10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide?
N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide has a molecular weight of 428.80 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-(cyclopropanecarbonylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 142503876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).