5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C32H37F4N3O5 — CID 145191761

IUPAC5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCOC1CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C32H37F4N3O5/c1-19-15-37(11-12-39(19)23-6-8-27(33)26(14-23)29(40)41)24-9-10-31(44-18-24,21-3-4-21)30(42)38-16-20-13-22(32(34,35)36)5-7-25(20)28(17-38)43-2/h5-8,13-14,19,21,24,28H,3-4,9-12,15-18H2,1-2H3,(H,40,41)/t19?,24-,28?,31+/m1/s1
InChIKeyVITKIHBHMCPTSO-MFUSBABNSA-N
MW619.66 g/mol
LogP5.11
Rot. Bonds6

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

5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 145191761) has the molecular formula C32H37F4N3O5 and a molecular weight of 619.66 g/mol. Its IUPAC name is 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID145191761
Molecular FormulaC32H37F4N3O5
Molecular Weight619.66 g/mol
Exact Mass619.27
IUPAC Name5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCOC1CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C32H37F4N3O5/c1-19-15-37(11-12-39(19)23-6-8-27(33)26(14-23)29(40)41)24-9-10-31(44-18-24,21-3-4-21)30(42)38-16-20-13-22(32(34,35)36)5-7-25(20)28(17-38)43-2/h5-8,13-14,19,21,24,28H,3-4,9-12,15-18H2,1-2H3,(H,40,41)/t19?,24-,28?,31+/m1/s1
InChIKeyVITKIHBHMCPTSO-MFUSBABNSA-N
XLogP5.11
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 145191761) is 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is COC1CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is VITKIHBHMCPTSO-MFUSBABNSA-N. The full InChI is InChI=1S/C32H37F4N3O5/c1-19-15-37(11-12-39(19)23-6-8-27(33)26(14-23)29(40)41)24-9-10-31(44-18-24,21-3-4-21)30(42)38-16-20-13-22(32(34,35)36)5-7-25(20)28(17-38)43-2/h5-8,13-14,19,21,24,28H,3-4,9-12,15-18H2,1-2H3,(H,40,41)/t19?,24-,28?,31+/m1/s1.
What are the key properties of 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 619.66 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R,6S)-6-cyclopropyl-6-[4-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 145191761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).