2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide

C26H27F6N3O2 — CID 143245438

IUPAC2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](CC#N)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-17(19-11-21(25(27,28)29)13-22(12-19)26(30,31)32)37-16-24(20-5-3-2-4-6-20)9-7-18(8-10-33)14-35(24)15-23(34)36/h2-6,11-13,17-18H,7-9,14-16H2,1H3,(H2,34,36)/t17-,18-,24-/m1/s1
InChIKeyASLPXVNHWJCPLZ-QZTZHPFYSA-N
MW527.51 g/mol
LogP5.81
Rot. Bonds8

About 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide

2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide (PubChem CID 143245438) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
PubChem CID143245438
Molecular FormulaC26H27F6N3O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](CC#N)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H27F6N3O2/c1-17(19-11-21(25(27,28)29)13-22(12-19)26(30,31)32)37-16-24(20-5-3-2-4-6-20)9-7-18(8-10-33)14-35(24)15-23(34)36/h2-6,11-13,17-18H,7-9,14-16H2,1H3,(H2,34,36)/t17-,18-,24-/m1/s1
InChIKeyASLPXVNHWJCPLZ-QZTZHPFYSA-N
XLogP5.81
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245507
ethyl 2-[(2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(hydroxymethyl)-2-phenylpiperidin-1-yl]acetate
CID 143245519
ethyl 6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-6-phenylpiperidine-3-carboxylate
CID 173472371
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,2,4-triazabicyclo[3.3.1]nonan-3-one
CID 173492536
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-carbamoyloxy-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2-phenylpiperidine-1-carboxylate
CID 160842672
benzyl (2S)-5-(1-hydroxyethyl)-2-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 58238953
benzyl 5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenyl-3a,6,7,7a-tetrahydro-3H-[1,3]oxazolo[4,5-b]pyridine-4-carboxylate
CID 162569068
benzyl (2S)-5-[(Z)-2-iodo-3-oxoprop-1-enyl]-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88947990
benzyl (2S)-5-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
2-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-N-methylacetamide
CID 58238928

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide?
The IUPAC name of 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide (CID 143245438) is 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](CC#N)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide?
The InChIKey is ASLPXVNHWJCPLZ-QZTZHPFYSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c1-17(19-11-21(25(27,28)29)13-22(12-19)26(30,31)32)37-16-24(20-5-3-2-4-6-20)9-7-18(8-10-33)14-35(24)15-23(34)36/h2-6,11-13,17-18H,7-9,14-16H2,1H3,(H2,34,36)/t17-,18-,24-/m1/s1.
What are the key properties of 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide?
2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide has a molecular weight of 527.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide is sourced from PubChem (CID 143245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).