6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C26H26ClF3N4O3 — CID 66686094

IUPAC6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H26ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyNFKQBFPTPKKCGZ-INIZCTEOSA-N
MW534.97 g/mol
LogP4.66
Rot. Bonds7

About 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66686094) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66686094
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H26ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,31,32)/t16-/m0/s1
InChIKeyNFKQBFPTPKKCGZ-INIZCTEOSA-N
XLogP4.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66686094) is 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)CCc1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NFKQBFPTPKKCGZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-4,6-11,16H,5,12-15H2,1-2H3,(H,31,32)/t16-/m0/s1.
What are the key properties of 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 534.97 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)propanoyl]-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66686094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).