N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H39F2N3O3 — CID 45486988

IUPACN-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1
InChIInChI=1S/C29H39F2N3O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(37)17-32-29(10-7-11-34(18-29)20(2)36)23-9-6-8-22(15-23)28(3,4)5/h6,8-9,12-13,15-16,26-27,32,37H,7,10-11,14,17-18H2,1-5H3,(H,33,35)/t26-,27+,29?/m0/s1
InChIKeyPMWAUAFQTSGIKR-ZDCXKQOISA-N
MW515.65 g/mol
LogP3.80
Rot. Bonds8

About N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486988) has the molecular formula C29H39F2N3O3 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486988
Molecular FormulaC29H39F2N3O3
Molecular Weight515.65 g/mol
Exact Mass515.30
IUPAC NameN-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1
InChIInChI=1S/C29H39F2N3O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(37)17-32-29(10-7-11-34(18-29)20(2)36)23-9-6-8-22(15-23)28(3,4)5/h6,8-9,12-13,15-16,26-27,32,37H,7,10-11,14,17-18H2,1-5H3,(H,33,35)/t26-,27+,29?/m0/s1
InChIKeyPMWAUAFQTSGIKR-ZDCXKQOISA-N
XLogP3.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486988) is N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1.
What is the InChIKey of N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is PMWAUAFQTSGIKR-ZDCXKQOISA-N. The full InChI is InChI=1S/C29H39F2N3O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(37)17-32-29(10-7-11-34(18-29)20(2)36)23-9-6-8-22(15-23)28(3,4)5/h6,8-9,12-13,15-16,26-27,32,37H,7,10-11,14,17-18H2,1-5H3,(H,33,35)/t26-,27+,29?/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 515.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-acetyl-3-(3-tert-butylphenyl)piperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).