(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C31H37F3N4O4 — CID 71118299

IUPAC(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](N)Cc4ccc(C(F)(F)F)cc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C31H37F3N4O4/c1-41-26-12-9-20(18-27(26)42-2)28-23-5-3-4-6-24(23)29(39)38(36-28)22-13-15-37(16-14-22)30(40)25(35)17-19-7-10-21(11-8-19)31(32,33)34/h7-12,18,22-25H,3-6,13-17,35H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyFICHPMHKYUMGNH-ISJGIBHGSA-N
MW586.66 g/mol
LogP4.64
Rot. Bonds7

About (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 71118299) has the molecular formula C31H37F3N4O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID71118299
Molecular FormulaC31H37F3N4O4
Molecular Weight586.66 g/mol
Exact Mass586.28
IUPAC Name(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@H](N)Cc4ccc(C(F)(F)F)cc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIInChI=1S/C31H37F3N4O4/c1-41-26-12-9-20(18-27(26)42-2)28-23-5-3-4-6-24(23)29(39)38(36-28)22-13-15-37(16-14-22)30(40)25(35)17-19-7-10-21(11-8-19)31(32,33)34/h7-12,18,22-25H,3-6,13-17,35H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeyFICHPMHKYUMGNH-ISJGIBHGSA-N
XLogP4.64
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 71118299) is (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(C(=O)[C@H](N)Cc4ccc(C(F)(F)F)cc4)CC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is FICHPMHKYUMGNH-ISJGIBHGSA-N. The full InChI is InChI=1S/C31H37F3N4O4/c1-41-26-12-9-20(18-27(26)42-2)28-23-5-3-4-6-24(23)29(39)38(36-28)22-13-15-37(16-14-22)30(40)25(35)17-19-7-10-21(11-8-19)31(32,33)34/h7-12,18,22-25H,3-6,13-17,35H2,1-2H3/t23-,24+,25+/m0/s1.
What are the key properties of (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 586.66 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 71118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).