N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C27H35F2N3O3 — CID 45486943

IUPACN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-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)CCC(=O)NC1
InChIInChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)15-31-27(9-8-25(35)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/t23-,24+,27?/m0/s1
InChIKeySEFLYBDZBZOYDE-RWIDKHAYSA-N
MW487.59 g/mol
LogP3.07
Rot. Bonds8

About N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486943) has the molecular formula C27H35F2N3O3 and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486943
Molecular FormulaC27H35F2N3O3
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC NameN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-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)CCC(=O)NC1
InChIInChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)15-31-27(9-8-25(35)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/t23-,24+,27?/m0/s1
InChIKeySEFLYBDZBZOYDE-RWIDKHAYSA-N
XLogP3.07
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486943) is N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-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)CCC(=O)NC1.
What is the InChIKey of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SEFLYBDZBZOYDE-RWIDKHAYSA-N. The full InChI is InChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)15-31-27(9-8-25(35)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/t23-,24+,27?/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-oxopiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).