benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate

C33H44FN3O3 — CID 54327273

IUPACbenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H44FN3O3/c1-2-37(33(39)40-24-25-10-5-3-6-11-25)30-16-18-35(19-17-30)21-28-22-36(32(38)26-12-7-4-8-13-26)23-31(28)27-14-9-15-29(34)20-27/h3,5-6,9-11,14-15,20,26,28,30-31H,2,4,7-8,12-13,16-19,21-24H2,1H3/t28-,31+/m0/s1
InChIKeySVVOQNYFEDYQPY-QCENPCRXSA-N
MW549.73 g/mol
LogP6.07
Rot. Bonds8

About benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate

benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate (PubChem CID 54327273) has the molecular formula C33H44FN3O3 and a molecular weight of 549.73 g/mol. Its IUPAC name is benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
PubChem CID54327273
Molecular FormulaC33H44FN3O3
Molecular Weight549.73 g/mol
Exact Mass549.34
IUPAC Namebenzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H44FN3O3/c1-2-37(33(39)40-24-25-10-5-3-6-11-25)30-16-18-35(19-17-30)21-28-22-36(32(38)26-12-7-4-8-13-26)23-31(28)27-14-9-15-29(34)20-27/h3,5-6,9-11,14-15,20,26,28,30-31H,2,4,7-8,12-13,16-19,21-24H2,1H3/t28-,31+/m0/s1
InChIKeySVVOQNYFEDYQPY-QCENPCRXSA-N
XLogP6.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate with MolForge

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Related Compounds

cyclopropyl-[3-(3-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 46062807
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
cyclopentyl-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 46062658
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
(2R)-2-[[3-(3-fluorophenyl)-4-[[4-[(3-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]-3-methylbutanoic acid;dihydrochloride
CID 70157447
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
cyclohexyl-[(3S,4S)-3-[[4-[cyclopropylmethyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 505870
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylbenzamide
CID 42863586

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate (CID 54327273) is benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate?
The InChIKey is SVVOQNYFEDYQPY-QCENPCRXSA-N. The full InChI is InChI=1S/C33H44FN3O3/c1-2-37(33(39)40-24-25-10-5-3-6-11-25)30-16-18-35(19-17-30)21-28-22-36(32(38)26-12-7-4-8-13-26)23-31(28)27-14-9-15-29(34)20-27/h3,5-6,9-11,14-15,20,26,28,30-31H,2,4,7-8,12-13,16-19,21-24H2,1H3/t28-,31+/m0/s1.
What are the key properties of benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate?
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate has a molecular weight of 549.73 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 54327273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).