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

C28H37F2N3O2 — CID 45486954

IUPACN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESC=C1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,31-32,35H,1,9-10,13,16-17H2,2-5H3,(H,33,34)/t25-,26+,28?/m0/s1
InChIKeyCOJSAULFNAZMSW-VEPNZUSMSA-N
MW485.62 g/mol
LogP4.05
Rot. Bonds8

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

N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486954) has the molecular formula C28H37F2N3O2 and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486954
Molecular FormulaC28H37F2N3O2
Molecular Weight485.62 g/mol
Exact Mass485.29
IUPAC NameN-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESC=C1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1
InChIInChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,31-32,35H,1,9-10,13,16-17H2,2-5H3,(H,33,34)/t25-,26+,28?/m0/s1
InChIKeyCOJSAULFNAZMSW-VEPNZUSMSA-N
XLogP4.05
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.05
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-methylidenepiperidin-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-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486954) is N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-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-methylidenepiperidin-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-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is C=C1CCC(NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CN1.
What is the InChIKey of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is COJSAULFNAZMSW-VEPNZUSMSA-N. The full InChI is InChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,31-32,35H,1,9-10,13,16-17H2,2-5H3,(H,33,34)/t25-,26+,28?/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[3-(3-tert-butylphenyl)-6-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 485.62 g/mol, XLogP of 4.05, 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-methylidenepiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).