N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C25H28ClF3N4O2 — CID 122363074

IUPACN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(c4ccc(C(F)(F)F)cc4)NC3N2)c1
InChIInChI=1S/C25H28ClF3N4O2/c1-13(2)23(34)30-12-14-3-9-19(26)18(11-14)22-32-21-17(24(35)33-22)8-10-20(31-21)15-4-6-16(7-5-15)25(27,28)29/h3-7,9,11,13,17,20-22,31-32H,8,10,12H2,1-2H3,(H,30,34)(H,33,35)
InChIKeyATFGOQAAQYEPOC-UHFFFAOYSA-N
MW508.97 g/mol
LogP4.42
Rot. Bonds5

About N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 122363074) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID122363074
Molecular FormulaC25H28ClF3N4O2
Molecular Weight508.97 g/mol
Exact Mass508.19
IUPAC NameN-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(c4ccc(C(F)(F)F)cc4)NC3N2)c1
InChIInChI=1S/C25H28ClF3N4O2/c1-13(2)23(34)30-12-14-3-9-19(26)18(11-14)22-32-21-17(24(35)33-22)8-10-20(31-21)15-4-6-16(7-5-15)25(27,28)29/h3-7,9,11,13,17,20-22,31-32H,8,10,12H2,1-2H3,(H,30,34)(H,33,35)
InChIKeyATFGOQAAQYEPOC-UHFFFAOYSA-N
XLogP4.42
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[[4-chloro-3-(7-cyclopropyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 118987615
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883416
N-[[4-chloro-3-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883249
N-[[4-chloro-3-[4-oxo-6-[5-(trifluoromethyl)thiophen-2-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883266
N-[[4-chloro-3-[4-oxo-6-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883326
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883261
N-[[4-chloro-3-[4-oxo-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883273
N-[[4-chloro-3-[4-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
2-methyl-N-[[3-[4-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883298
2-methyl-N-[[3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 155883349
N-[[4-chloro-3-[4-[6-[(6-methyl-2-pyridinyl)methoxy]-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883357
N-[[3-[4-[6-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 155883514

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 122363074) is N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)C3CCC(c4ccc(C(F)(F)F)cc4)NC3N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is ATFGOQAAQYEPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c1-13(2)23(34)30-12-14-3-9-19(26)18(11-14)22-32-21-17(24(35)33-22)8-10-20(31-21)15-4-6-16(7-5-15)25(27,28)29/h3-7,9,11,13,17,20-22,31-32H,8,10,12H2,1-2H3,(H,30,34)(H,33,35).
What are the key properties of N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 508.97 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[2,3-d]pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 122363074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).