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

C25H22F6N4O4 — CID 57378694

IUPAC3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-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)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C25H22F6N4O4/c1-14(15-3-7-17(8-4-15)24(26,27)28)32-23-33-20-11-12-34(13-19(20)22(37)35(23)38-2)21(36)16-5-9-18(10-6-16)39-25(29,30)31/h3-10,14H,11-13H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyOAKGSJNBUNMMMG-AWEZNQCLSA-N
MW556.46 g/mol
LogP4.59
Rot. Bonds6

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

3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 57378694) has the molecular formula C25H22F6N4O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID57378694
Molecular FormulaC25H22F6N4O4
Molecular Weight556.46 g/mol
Exact Mass556.15
IUPAC Name3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-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)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C25H22F6N4O4/c1-14(15-3-7-17(8-4-15)24(26,27)28)32-23-33-20-11-12-34(13-19(20)22(37)35(23)38-2)21(36)16-5-9-18(10-6-16)39-25(29,30)31/h3-10,14H,11-13H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyOAKGSJNBUNMMMG-AWEZNQCLSA-N
XLogP4.59
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-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 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 57378694) is 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-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 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-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)c1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OAKGSJNBUNMMMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22F6N4O4/c1-14(15-3-7-17(8-4-15)24(26,27)28)32-23-33-20-11-12-34(13-19(20)22(37)35(23)38-2)21(36)16-5-9-18(10-6-16)39-25(29,30)31/h3-10,14H,11-13H2,1-2H3,(H,32,33)/t14-/m0/s1.
What are the key properties of 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 556.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[4-(trifluoromethoxy)benzoyl]-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 57378694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).