(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide

C22H31F3N2O4 — CID 99787238

IUPAC(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCO[C@@H](C)C(=O)N1CCC(CN(CC(F)(F)F)C(=O)[C@H](C)OC)(c2ccccc2)CC1
InChIInChI=1S/C22H31F3N2O4/c1-16(30-3)19(28)26-12-10-21(11-13-26,18-8-6-5-7-9-18)14-27(15-22(23,24)25)20(29)17(2)31-4/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyBMRSLBVQXUECLU-IRXDYDNUSA-N
MW444.49 g/mol
LogP3.01
Rot. Bonds8

About (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 99787238) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID99787238
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCO[C@@H](C)C(=O)N1CCC(CN(CC(F)(F)F)C(=O)[C@H](C)OC)(c2ccccc2)CC1
InChIInChI=1S/C22H31F3N2O4/c1-16(30-3)19(28)26-12-10-21(11-13-26,18-8-6-5-7-9-18)14-27(15-22(23,24)25)20(29)17(2)31-4/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyBMRSLBVQXUECLU-IRXDYDNUSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 99787238) is (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide is CO[C@@H](C)C(=O)N1CCC(CN(CC(F)(F)F)C(=O)[C@H](C)OC)(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is BMRSLBVQXUECLU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-16(30-3)19(28)26-12-10-21(11-13-26,18-8-6-5-7-9-18)14-27(15-22(23,24)25)20(29)17(2)31-4/h5-9,16-17H,10-15H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 444.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-N-[[1-[(2S)-2-methoxypropanoyl]-4-phenylpiperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 99787238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).