4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide

C27H22F9NO4 — CID 24952899

IUPAC4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
SMILESO=C(CC(O)C(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H22F9NO4/c28-25(29,30)22(38)14-23(39)37-16-24(15-17-6-2-1-3-7-17,18-8-4-10-20(12-18)40-26(31,32)33)19-9-5-11-21(13-19)41-27(34,35)36/h1-13,22,38H,14-16H2,(H,37,39)
InChIKeyDNENEDYZDBMNRF-UHFFFAOYSA-N
MW595.46 g/mol
LogP6.44
Rot. Bonds10

About 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide

4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide (PubChem CID 24952899) has the molecular formula C27H22F9NO4 and a molecular weight of 595.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
PubChem CID24952899
Molecular FormulaC27H22F9NO4
Molecular Weight595.46 g/mol
Exact Mass595.14
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
SMILESO=C(CC(O)C(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H22F9NO4/c28-25(29,30)22(38)14-23(39)37-16-24(15-17-6-2-1-3-7-17,18-8-4-10-20(12-18)40-26(31,32)33)19-9-5-11-21(13-19)41-27(34,35)36/h1-13,22,38H,14-16H2,(H,37,39)
InChIKeyDNENEDYZDBMNRF-UHFFFAOYSA-N
XLogP6.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.46
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,2-oxazole-5-carboxamide
CID 59192843
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
3-fluoro-5-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 59192902
but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate
CID 59192919
4-methylsulfonyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266000

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide (CID 24952899) is 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide is O=C(CC(O)C(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide?
The InChIKey is DNENEDYZDBMNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9NO4/c28-25(29,30)22(38)14-23(39)37-16-24(15-17-6-2-1-3-7-17,18-8-4-10-20(12-18)40-26(31,32)33)19-9-5-11-21(13-19)41-27(34,35)36/h1-13,22,38H,14-16H2,(H,37,39).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide?
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide has a molecular weight of 595.46 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide is sourced from PubChem (CID 24952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).