4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide

C28H38F2N4O3 — CID 45486956

IUPAC4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1
InChIInChI=1S/C28H38F2N4O3/c1-18(35)33-24(14-19-12-22(29)16-23(30)13-19)25(36)17-32-28(8-10-34(11-9-28)26(31)37)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,24-25,32,36H,8-11,14,17H2,1-4H3,(H2,31,37)(H,33,35)/t24-,25+/m0/s1
InChIKeyWKPYEYRMQAMPIL-LOSJGSFVSA-N
MW516.63 g/mol
LogP3.33
Rot. Bonds8

About 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide

4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide (PubChem CID 45486956) has the molecular formula C28H38F2N4O3 and a molecular weight of 516.63 g/mol. Its IUPAC name is 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide
PubChem CID45486956
Molecular FormulaC28H38F2N4O3
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1
InChIInChI=1S/C28H38F2N4O3/c1-18(35)33-24(14-19-12-22(29)16-23(30)13-19)25(36)17-32-28(8-10-34(11-9-28)26(31)37)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,24-25,32,36H,8-11,14,17H2,1-4H3,(H2,31,37)(H,33,35)/t24-,25+/m0/s1
InChIKeyWKPYEYRMQAMPIL-LOSJGSFVSA-N
XLogP3.33
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11655511
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N-[(1s,2r)-3-{[1-(3-Tert-Butylphenyl)cyclohexyl]amino}-1-(3,5-Difluorobenzyl)-2-Hydroxypropyl]acetamide
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CID 45486950
N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(hydroxyamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486957
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-isobutylphenyl)cyclohexylamino)butan-2-yl)acetamide
CID 10005029
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CID 10005121
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CID 10366180
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11442529
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11655513
(2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905911
(2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)piperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905913

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide (CID 45486956) is 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1.
What is the InChIKey of 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide?
The InChIKey is WKPYEYRMQAMPIL-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H38F2N4O3/c1-18(35)33-24(14-19-12-22(29)16-23(30)13-19)25(36)17-32-28(8-10-34(11-9-28)26(31)37)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,24-25,32,36H,8-11,14,17H2,1-4H3,(H2,31,37)(H,33,35)/t24-,25+/m0/s1.
What are the key properties of 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide?
4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 45486956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).