3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide

C28H38N2O2 — CID 11351026

IUPAC3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
SMILESC[C@@H]1CN(CCc2cccc(C3(O)CCCCC3)c2)CC[C@]1(C)c1cccc(C(N)=O)c1
InChIInChI=1S/C28H38N2O2/c1-21-20-30(17-15-27(21,2)24-10-7-9-23(19-24)26(29)31)16-12-22-8-6-11-25(18-22)28(32)13-4-3-5-14-28/h6-11,18-19,21,32H,3-5,12-17,20H2,1-2H3,(H2,29,31)/t21-,27+/m1/s1
InChIKeyNYJQZFUKUJYVGE-ZBLYBZFDSA-N
MW434.62 g/mol
LogP4.78
Rot. Bonds6

About 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide

3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide (PubChem CID 11351026) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
PubChem CID11351026
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide
SMILESC[C@@H]1CN(CCc2cccc(C3(O)CCCCC3)c2)CC[C@]1(C)c1cccc(C(N)=O)c1
InChIInChI=1S/C28H38N2O2/c1-21-20-30(17-15-27(21,2)24-10-7-9-23(19-24)26(29)31)16-12-22-8-6-11-25(18-22)28(32)13-4-3-5-14-28/h6-11,18-19,21,32H,3-5,12-17,20H2,1-2H3,(H2,29,31)/t21-,27+/m1/s1
InChIKeyNYJQZFUKUJYVGE-ZBLYBZFDSA-N
XLogP4.78
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide?
The IUPAC name of 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide (CID 11351026) is 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide?
The canonical SMILES for 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide is C[C@@H]1CN(CCc2cccc(C3(O)CCCCC3)c2)CC[C@]1(C)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide?
The InChIKey is NYJQZFUKUJYVGE-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-21-20-30(17-15-27(21,2)24-10-7-9-23(19-24)26(29)31)16-12-22-8-6-11-25(18-22)28(32)13-4-3-5-14-28/h6-11,18-19,21,32H,3-5,12-17,20H2,1-2H3,(H2,29,31)/t21-,27+/m1/s1.
What are the key properties of 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide?
3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide has a molecular weight of 434.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-[2-[3-(1-hydroxycyclohexyl)phenyl]ethyl]-3,4-dimethylpiperidin-4-yl]benzamide is sourced from PubChem (CID 11351026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).