3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one

C27H29F3N4O4 — CID 134560531

IUPAC3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(N)c(OC(F)(F)F)c1)CC3
InChIInChI=1S/C27H29F3N4O4/c1-15-13-33(11-10-32(15)3)22-7-5-19-18-8-9-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(31)23(12-17)38-27(28,29)30/h4-7,12,15H,8-11,13-14,31H2,1-3H3/t15-/m0/s1
InChIKeyJLAPJEXNTNGGMV-HNNXBMFYSA-N
MW530.55 g/mol
LogP3.92
Rot. Bonds3

About 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one

3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (PubChem CID 134560531) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
PubChem CID134560531
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(N)c(OC(F)(F)F)c1)CC3
InChIInChI=1S/C27H29F3N4O4/c1-15-13-33(11-10-32(15)3)22-7-5-19-18-8-9-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(31)23(12-17)38-27(28,29)30/h4-7,12,15H,8-11,13-14,31H2,1-3H3/t15-/m0/s1
InChIKeyJLAPJEXNTNGGMV-HNNXBMFYSA-N
XLogP3.92
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The IUPAC name of 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (CID 134560531) is 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The canonical SMILES for 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(N)c(OC(F)(F)F)c1)CC3.
What is the InChIKey of 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The InChIKey is JLAPJEXNTNGGMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-15-13-33(11-10-32(15)3)22-7-5-19-18-8-9-34(14-20(18)26(36)37-24(19)16(22)2)25(35)17-4-6-21(31)23(12-17)38-27(28,29)30/h4-7,12,15H,8-11,13-14,31H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one has a molecular weight of 530.55 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is sourced from PubChem (CID 134560531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).