(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

C30H38F3NO4 — CID 67187930

IUPAC(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H]([C@H](O)c1ccccc1)N(C)C(=O)[C@H](C[C@H]1CCC2(C1)OCC(C)(C)CO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3NO4/c1-20(26(35)22-9-6-5-7-10-22)34(4)27(36)25(23-11-8-12-24(16-23)30(31,32)33)15-21-13-14-29(17-21)37-18-28(2,3)19-38-29/h5-12,16,20-21,25-26,35H,13-15,17-19H2,1-4H3/t20-,21-,25-,26+/m1/s1
InChIKeyNVPWDTIGSQQOMJ-ZEZQGNGESA-N
MW533.63 g/mol
LogP6.33
Rot. Bonds7

About (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide

(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 67187930) has the molecular formula C30H38F3NO4 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID67187930
Molecular FormulaC30H38F3NO4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H]([C@H](O)c1ccccc1)N(C)C(=O)[C@H](C[C@H]1CCC2(C1)OCC(C)(C)CO2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3NO4/c1-20(26(35)22-9-6-5-7-10-22)34(4)27(36)25(23-11-8-12-24(16-23)30(31,32)33)15-21-13-14-29(17-21)37-18-28(2,3)19-38-29/h5-12,16,20-21,25-26,35H,13-15,17-19H2,1-4H3/t20-,21-,25-,26+/m1/s1
InChIKeyNVPWDTIGSQQOMJ-ZEZQGNGESA-N
XLogP6.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

3-cyclopentyl-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 67188587
1,4-dioxaspiro[4.5]decan-8-yl-[3-(trifluoromethyl)phenyl]methanol
CID 19436901
(2S)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 97009437
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60981029
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-methoxy-4,5-dimethylphenyl)-N-methylbutanamide
CID 90225512
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
(2S,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,4,4-tetramethyl-3-phenylpentanamide
CID 102384841

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide (CID 67187930) is (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)[C@H](C[C@H]1CCC2(C1)OCC(C)(C)CO2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is NVPWDTIGSQQOMJ-ZEZQGNGESA-N. The full InChI is InChI=1S/C30H38F3NO4/c1-20(26(35)22-9-6-5-7-10-22)34(4)27(36)25(23-11-8-12-24(16-23)30(31,32)33)15-21-13-14-29(17-21)37-18-28(2,3)19-38-29/h5-12,16,20-21,25-26,35H,13-15,17-19H2,1-4H3/t20-,21-,25-,26+/m1/s1.
What are the key properties of (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 533.63 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decan-3-yl]-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67187930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).