5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C31H34ClF4N3O4 — CID 131992312

IUPAC5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN(C2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C31H34ClF4N3O4/c1-18-15-37(10-11-39(18)22-4-5-27(33)25(14-22)28(40)41)23-6-8-30(43-17-23,20-2-3-20)29(42)38-9-7-24-19(16-38)12-21(13-26(24)32)31(34,35)36/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,40,41)/t18-,23?,30-/m0/s1
InChIKeyFIRCCFPNWSVZOA-IESNSCRKSA-N
MW624.08 g/mol
LogP5.62
Rot. Bonds5

About 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 131992312) has the molecular formula C31H34ClF4N3O4 and a molecular weight of 624.08 g/mol. Its IUPAC name is 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID131992312
Molecular FormulaC31H34ClF4N3O4
Molecular Weight624.08 g/mol
Exact Mass623.22
IUPAC Name5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN(C2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C31H34ClF4N3O4/c1-18-15-37(10-11-39(18)22-4-5-27(33)25(14-22)28(40)41)23-6-8-30(43-17-23,20-2-3-20)29(42)38-9-7-24-19(16-38)12-21(13-26(24)32)31(34,35)36/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,40,41)/t18-,23?,30-/m0/s1
InChIKeyFIRCCFPNWSVZOA-IESNSCRKSA-N
XLogP5.62
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.08
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 131992312) is 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN(C2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is FIRCCFPNWSVZOA-IESNSCRKSA-N. The full InChI is InChI=1S/C31H34ClF4N3O4/c1-18-15-37(10-11-39(18)22-4-5-27(33)25(14-22)28(40)41)23-6-8-30(43-17-23,20-2-3-20)29(42)38-9-7-24-19(16-38)12-21(13-26(24)32)31(34,35)36/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,40,41)/t18-,23?,30-/m0/s1.
What are the key properties of 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 624.08 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 131992312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).