2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

C22H27F6N3O3 — CID 51036694

IUPAC2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESN[C@@H]1CCCC[C@H]1C(=O)N1CCC(O)(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H27F6N3O3/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)30-18(32)12-20(34)5-7-31(8-6-20)19(33)16-3-1-2-4-17(16)29/h9-11,16-17,34H,1-8,12,29H2,(H,30,32)/t16-,17-/m1/s1
InChIKeyHZTBKWSHNTUVDL-IAGOWNOFSA-N
MW495.46 g/mol
LogP3.92
Rot. Bonds4

About 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 51036694) has the molecular formula C22H27F6N3O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID51036694
Molecular FormulaC22H27F6N3O3
Molecular Weight495.46 g/mol
Exact Mass495.20
IUPAC Name2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESN[C@@H]1CCCC[C@H]1C(=O)N1CCC(O)(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H27F6N3O3/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)30-18(32)12-20(34)5-7-31(8-6-20)19(33)16-3-1-2-4-17(16)29/h9-11,16-17,34H,1-8,12,29H2,(H,30,32)/t16-,17-/m1/s1
InChIKeyHZTBKWSHNTUVDL-IAGOWNOFSA-N
XLogP3.92
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 51036694) is 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is N[C@@H]1CCCC[C@H]1C(=O)N1CCC(O)(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is HZTBKWSHNTUVDL-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27F6N3O3/c23-21(24,25)13-9-14(22(26,27)28)11-15(10-13)30-18(32)12-20(34)5-7-31(8-6-20)19(33)16-3-1-2-4-17(16)29/h9-11,16-17,34H,1-8,12,29H2,(H,30,32)/t16-,17-/m1/s1.
What are the key properties of 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 495.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1R,2R)-2-aminocyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 51036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).