benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate

C39H42FN3O3 — CID 126590253

IUPACbenzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCCC3)CC2)c1CC(=O)OCc1ccccc1
InChIInChI=1S/C39H42FN3O3/c1-27-33(24-35(44)46-26-30-13-7-4-8-14-30)37(43-21-19-39(20-22-43)17-9-10-18-39)36(28(2)42-27)31-15-16-32(34(40)23-31)38(45)41-25-29-11-5-3-6-12-29/h3-8,11-16,23H,9-10,17-22,24-26H2,1-2H3,(H,41,45)
InChIKeyZAQQWHUYNCQWQE-UHFFFAOYSA-N
MW619.78 g/mol
LogP7.88
Rot. Bonds9

About benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate

benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590253) has the molecular formula C39H42FN3O3 and a molecular weight of 619.78 g/mol. Its IUPAC name is benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590253
Molecular FormulaC39H42FN3O3
Molecular Weight619.78 g/mol
Exact Mass619.32
IUPAC Namebenzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCCC3)CC2)c1CC(=O)OCc1ccccc1
InChIInChI=1S/C39H42FN3O3/c1-27-33(24-35(44)46-26-30-13-7-4-8-14-30)37(43-21-19-39(20-22-43)17-9-10-18-39)36(28(2)42-27)31-15-16-32(34(40)23-31)38(45)41-25-29-11-5-3-6-12-29/h3-8,11-16,23H,9-10,17-22,24-26H2,1-2H3,(H,41,45)
InChIKeyZAQQWHUYNCQWQE-UHFFFAOYSA-N
XLogP7.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate with MolForge

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Related Compounds

methyl 4-[[(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]methyl]benzoate
CID 2468748
ethyl 1-{3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl}-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16194209
2-Tert-butoxy-2-[4-(4-fluorophenyl)-2-isopropyl-8,8-dimethyl-6-(4-phenylbenzoyl)-5,7-dihydro-1,6-naphthyridin-3-yl]acetic acid
CID 86575677
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[(4-fluoro-3-methyl-phenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124188557
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[(2,2,2-trifluoro-1-phenyl-ethyl)carbamoyl]phenyl]-3-pyridyl]acetic acid
CID 124188583
(2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-[4-(trifluoromethyl)-1-piperidyl]-3-pyridyl]-2-tert-butoxy-acetic acid
CID 124188608
(2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-fluoro-4-methyl-1-piperidyl)-2,6-dimethyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 124188612
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[(2,4,6-trifluorophenyl)methylcarbamoyl]phenyl]-3-pyridyl]acetic acid
CID 124188677
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124188882
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124190199
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[[(4-fluorophenyl)methyl-[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124190340
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[[(4-fluorophenyl)methyl-[2-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124190427

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate (CID 126590253) is benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)c(N2CCC3(CCCC3)CC2)c1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is ZAQQWHUYNCQWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN3O3/c1-27-33(24-35(44)46-26-30-13-7-4-8-14-30)37(43-21-19-39(20-22-43)17-9-10-18-39)36(28(2)42-27)31-15-16-32(34(40)23-31)38(45)41-25-29-11-5-3-6-12-29/h3-8,11-16,23H,9-10,17-22,24-26H2,1-2H3,(H,41,45).
What are the key properties of benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate?
benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 619.78 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).