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

C29H34F6N2O3 — CID 143245507

IUPAC2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](COCC2CC2)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F6N2O3/c1-19(22-11-24(28(30,31)32)13-25(12-22)29(33,34)35)40-18-27(23-5-3-2-4-6-23)10-9-21(14-37(27)15-26(36)38)17-39-16-20-7-8-20/h2-6,11-13,19-21H,7-10,14-18H2,1H3,(H2,36,38)/t19-,21+,27-/m1/s1
InChIKeyBZHRCLUZEVXXNQ-WXJXEWBDSA-N
MW572.59 g/mol
LogP6.32
Rot. Bonds11

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

2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide (PubChem CID 143245507) has the molecular formula C29H34F6N2O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
PubChem CID143245507
Molecular FormulaC29H34F6N2O3
Molecular Weight572.59 g/mol
Exact Mass572.25
IUPAC Name2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](COCC2CC2)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F6N2O3/c1-19(22-11-24(28(30,31)32)13-25(12-22)29(33,34)35)40-18-27(23-5-3-2-4-6-23)10-9-21(14-37(27)15-26(36)38)17-39-16-20-7-8-20/h2-6,11-13,19-21H,7-10,14-18H2,1H3,(H2,36,38)/t19-,21+,27-/m1/s1
InChIKeyBZHRCLUZEVXXNQ-WXJXEWBDSA-N
XLogP6.32
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyanomethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245438
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
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-4-(cyclopropylmethyl)-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11664506
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)-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-formyl-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-2-phenylpiperidine-1-carboxylate
CID 88916072
[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245446
(5S,8S)-8-[[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 173492911

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide?
The IUPAC name of 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide (CID 143245507) is 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](COCC2CC2)CN1CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide?
The InChIKey is BZHRCLUZEVXXNQ-WXJXEWBDSA-N. The full InChI is InChI=1S/C29H34F6N2O3/c1-19(22-11-24(28(30,31)32)13-25(12-22)29(33,34)35)40-18-27(23-5-3-2-4-6-23)10-9-21(14-37(27)15-26(36)38)17-39-16-20-7-8-20/h2-6,11-13,19-21H,7-10,14-18H2,1H3,(H2,36,38)/t19-,21+,27-/m1/s1.
What are the key properties of 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide?
2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide has a molecular weight of 572.59 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(cyclopropylmethoxymethyl)-2-phenylpiperidin-1-yl]acetamide is sourced from PubChem (CID 143245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).