3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide

C29H40F2N4O3 — CID 58591376

IUPAC3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C29H40F2N4O3/c1-19(36)34-25(14-20-12-23(30)16-24(31)13-20)26(37)17-33-29(10-7-11-35(18-29)27(38)32-5)22-9-6-8-21(15-22)28(2,3)4/h6,8-9,12-13,15-16,25-26,33,37H,7,10-11,14,17-18H2,1-5H3,(H,32,38)(H,34,36)
InChIKeyYQNYFLGBJAMLFY-UHFFFAOYSA-N
MW530.66 g/mol
LogP3.59
Rot. Bonds8

About 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide

3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 58591376) has the molecular formula C29H40F2N4O3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID58591376
Molecular FormulaC29H40F2N4O3
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C29H40F2N4O3/c1-19(36)34-25(14-20-12-23(30)16-24(31)13-20)26(37)17-33-29(10-7-11-35(18-29)27(38)32-5)22-9-6-8-21(15-22)28(2,3)4/h6,8-9,12-13,15-16,25-26,33,37H,7,10-11,14,17-18H2,1-5H3,(H,32,38)(H,34,36)
InChIKeyYQNYFLGBJAMLFY-UHFFFAOYSA-N
XLogP3.59
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[(2S,3S)-4-[[1-(5-bromopyrimidin-2-yl)-3-(3-tert-butylphenyl)pyrrolidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68937853
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-[[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-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
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-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide (CID 58591376) is 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCCC(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is YQNYFLGBJAMLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O3/c1-19(36)34-25(14-20-12-23(30)16-24(31)13-20)26(37)17-33-29(10-7-11-35(18-29)27(38)32-5)22-9-6-8-21(15-22)28(2,3)4/h6,8-9,12-13,15-16,25-26,33,37H,7,10-11,14,17-18H2,1-5H3,(H,32,38)(H,34,36).
What are the key properties of 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide?
3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 530.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 58591376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).