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

C28H39F2N3O2 — CID 45486961

IUPACN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-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)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)NC1
InChIInChI=1S/C28H39F2N3O2/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/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/m0/s1
InChIKeyHOYROTIEWOWVBR-JXRAHNLSSA-N
MW487.64 g/mol
LogP3.93
Rot. Bonds8

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

N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 45486961) has the molecular formula C28H39F2N3O2 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID45486961
Molecular FormulaC28H39F2N3O2
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC NameN-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-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)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)NC1
InChIInChI=1S/C28H39F2N3O2/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/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/m0/s1
InChIKeyHOYROTIEWOWVBR-JXRAHNLSSA-N
XLogP3.93
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.93
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-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 45486961) is N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-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)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)NC1.
What is the InChIKey of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is HOYROTIEWOWVBR-JXRAHNLSSA-N. The full InChI is InChI=1S/C28H39F2N3O2/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/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 487.64 g/mol, XLogP of 3.93, 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-[[(3R,6S)-3-(3-tert-butylphenyl)-6-methylpiperidin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 45486961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).