2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

C18H16F4N4O2 — CID 67510781

IUPAC2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(NC(=O)C2CC2)n1
InChIInChI=1S/C18H16F4N4O2/c1-9-4-14(25-17(24-9)26-15(27)11-2-3-11)16(28)23-8-10-5-12(18(20,21)22)7-13(19)6-10/h4-7,11H,2-3,8H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyBXBSSXHMSDKLAY-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.22
Rot. Bonds5

About 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide

2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 67510781) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
PubChem CID67510781
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(NC(=O)C2CC2)n1
InChIInChI=1S/C18H16F4N4O2/c1-9-4-14(25-17(24-9)26-15(27)11-2-3-11)16(28)23-8-10-5-12(18(20,21)22)7-13(19)6-10/h4-7,11H,2-3,8H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyBXBSSXHMSDKLAY-UHFFFAOYSA-N
XLogP3.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 161458996
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyridine-4-carboxamide
CID 160783831
2-(cyclopropanecarbonylamino)-6-methyl-N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]pyrimidine-4-carboxamide
CID 67508666
2-(cyclopropanecarbonylamino)-N-[[4-(2,2-difluoroethoxy)-3-fluorophenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 87427282
2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxylic acid
CID 67508732
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-4-(2-fluorobut-3-enoxy)phenyl]methyl]-6-methylpyrimidine-4-carboxamide
CID 163887175
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 157486902
2-(cyclopropanecarbonylamino)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 67509993
2-(cyclopropanecarbonylamino)-6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 67510555
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28955325
2-(2-aminoethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3808583

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide (CID 67510781) is 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)nc(NC(=O)C2CC2)n1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is BXBSSXHMSDKLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-9-4-14(25-17(24-9)26-15(27)11-2-3-11)16(28)23-8-10-5-12(18(20,21)22)7-13(19)6-10/h4-7,11H,2-3,8H2,1H3,(H,23,28)(H,24,25,26,27).
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 67510781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).