methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate

C30H41F2N3O4 — CID 11432747

IUPACmethyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C30H41F2N3O4/c1-19(36)34-26(15-20-13-23(31)17-24(32)14-20)27(37)18-33-30(11-9-25(10-12-30)35-28(38)39-5)22-8-6-7-21(16-22)29(2,3)4/h6-8,13-14,16-17,25-27,33,37H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,38)
InChIKeyGHIOOJATLGROTA-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.45
Rot. Bonds9

About methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate

methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate (PubChem CID 11432747) has the molecular formula C30H41F2N3O4 and a molecular weight of 545.67 g/mol. Its IUPAC name is methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
PubChem CID11432747
Molecular FormulaC30H41F2N3O4
Molecular Weight545.67 g/mol
Exact Mass545.31
IUPAC Namemethyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C30H41F2N3O4/c1-19(36)34-26(15-20-13-23(31)17-24(32)14-20)27(37)18-33-30(11-9-25(10-12-30)35-28(38)39-5)22-8-6-7-21(16-22)29(2,3)4/h6-8,13-14,16-17,25-27,33,37H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,38)
InChIKeyGHIOOJATLGROTA-UHFFFAOYSA-N
XLogP4.45
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[(2S,3S)-4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 87872559
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
N-[4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]acetamide;N-acetyl-N-methoxyacetamide;N-[(2S,3R)-4-[[4-amino-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide;dichloromethane
CID 158621799
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[4-[[4-[acetyl(methyl)hydrazinylidene]-1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143171385
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
N-[4-[[1-(3-tert-butylphenyl)-2-methylcyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591256
3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
CID 58591376
N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591460

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate (CID 11432747) is methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate is COC(=O)NC1CCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate?
The InChIKey is GHIOOJATLGROTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O4/c1-19(36)34-26(15-20-13-23(31)17-24(32)14-20)27(37)18-33-30(11-9-25(10-12-30)35-28(38)39-5)22-8-6-7-21(16-22)29(2,3)4/h6-8,13-14,16-17,25-27,33,37H,9-12,15,18H2,1-5H3,(H,34,36)(H,35,38).
What are the key properties of methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate?
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate has a molecular weight of 545.67 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate is sourced from PubChem (CID 11432747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).