methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

C32H40F3N3O3 — CID 59703246

IUPACmethyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)c1
InChIInChI=1S/C32H40F3N3O3/c1-20(2)31(30(40)38-14-10-28-24(19-38)15-25(18-36-28)32(33,34)35)11-7-26(17-31)37-12-8-22(9-13-37)27-16-23(29(39)41-4)6-5-21(27)3/h5-6,15-16,18,20,22,26H,7-14,17,19H2,1-4H3/t26-,31+/m1/s1
InChIKeyCRXCHZALERBAGQ-NEEKEDPPSA-N
MW571.68 g/mol
LogP6.15
Rot. Bonds5

About methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (PubChem CID 59703246) has the molecular formula C32H40F3N3O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
PubChem CID59703246
Molecular FormulaC32H40F3N3O3
Molecular Weight571.68 g/mol
Exact Mass571.30
IUPAC Namemethyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)c1
InChIInChI=1S/C32H40F3N3O3/c1-20(2)31(30(40)38-14-10-28-24(19-38)15-25(18-36-28)32(33,34)35)11-7-26(17-31)37-12-8-22(9-13-37)27-16-23(29(39)41-4)6-5-21(27)3/h5-6,15-16,18,20,22,26H,7-14,17,19H2,1-4H3/t26-,31+/m1/s1
InChIKeyCRXCHZALERBAGQ-NEEKEDPPSA-N
XLogP6.15
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (CID 59703246) is methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C)c(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)c1.
What is the InChIKey of methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The InChIKey is CRXCHZALERBAGQ-NEEKEDPPSA-N. The full InChI is InChI=1S/C32H40F3N3O3/c1-20(2)31(30(40)38-14-10-28-24(19-38)15-25(18-36-28)32(33,34)35)11-7-26(17-31)37-12-8-22(9-13-37)27-16-23(29(39)41-4)6-5-21(27)3/h5-6,15-16,18,20,22,26H,7-14,17,19H2,1-4H3/t26-,31+/m1/s1.
What are the key properties of methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate has a molecular weight of 571.68 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 59703246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).