N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C16H14F4N4O — CID 145023084

IUPACN-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CC2NCC2F)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F4N4O/c17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-4,6-7,12-13,21H,5,8H2,(H,24,25)
InChIKeyACKWAPUNQGIUMO-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.60
Rot. Bonds4

About N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 145023084) has the molecular formula C16H14F4N4O and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID145023084
Molecular FormulaC16H14F4N4O
Molecular Weight354.31 g/mol
Exact Mass354.11
IUPAC NameN-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(CC2NCC2F)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H14F4N4O/c17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-4,6-7,12-13,21H,5,8H2,(H,24,25)
InChIKeyACKWAPUNQGIUMO-UHFFFAOYSA-N
XLogP2.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 158319609
N-[4-(hydroxymethyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64794112
N-(3-ethyl-4-fluorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 136542110
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
2-(2-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109259586
4-ethyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 134010354
N-(4-morpholin-2-ylphenyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxamide
CID 90047286
3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
CID 145023068
N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
CID 129137241
N-(4-butylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33163993
2-(4-acetylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267464
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 145023084) is N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(CC2NCC2F)cc1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is ACKWAPUNQGIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4O/c17-12-8-21-13(12)5-9-1-3-11(4-2-9)24-14(25)10-6-22-15(23-7-10)16(18,19)20/h1-4,6-7,12-13,21H,5,8H2,(H,24,25).
What are the key properties of N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 354.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 145023084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).