[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

C27H32F3N3O6 — CID 21222194

IUPAC[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(NC(=O)O)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N3O6/c1-25(2,32-24(36)37)23(35)31-21(17-39-16-18-6-4-3-5-7-18)22(34)33-14-12-26(38,13-15-33)19-8-10-20(11-9-19)27(28,29)30/h3-11,21,32,38H,12-17H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyQRZDEQSLKBMCAM-UHFFFAOYSA-N
MW551.56 g/mol
LogP3.26
Rot. Bonds9

About [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 21222194) has the molecular formula C27H32F3N3O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID21222194
Molecular FormulaC27H32F3N3O6
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC Name[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)(NC(=O)O)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32F3N3O6/c1-25(2,32-24(36)37)23(35)31-21(17-39-16-18-6-4-3-5-7-18)22(34)33-14-12-26(38,13-15-33)19-8-10-20(11-9-19)27(28,29)30/h3-11,21,32,38H,12-17H2,1-2H3,(H,31,35)(H,36,37)
InChIKeyQRZDEQSLKBMCAM-UHFFFAOYSA-N
XLogP3.26
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[4-[[(2R)-1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-4-oxobutan-2-yl]carbamate
CID 57260598
[1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 21255916
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
[2-methyl-1-[[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 23529195
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
tert-butyl N-[2-methyl-1-[[(2R)-1-(2-methyl-3-oxo-1-phenyl-2,8-diazaspiro[3.5]nonan-8-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71060399
tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22875133
(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 170408622
methyl 1'-[2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[indene-3,4'-piperidine]-1-carboxylate
CID 57283535
ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride
CID 45260780
2-[1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid
CID 22867263

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 21222194) is [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(C)(NC(=O)O)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is QRZDEQSLKBMCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O6/c1-25(2,32-24(36)37)23(35)31-21(17-39-16-18-6-4-3-5-7-18)22(34)33-14-12-26(38,13-15-33)19-8-10-20(11-9-19)27(28,29)30/h3-11,21,32,38H,12-17H2,1-2H3,(H,31,35)(H,36,37).
What are the key properties of [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?
[1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 551.56 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 21222194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).