3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide

C21H19F9N2O2 — CID 125498154

IUPAC3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
SMILESCc1cc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1CNC(=O)CC(F)(F)F
InChIInChI=1S/C21H19F9N2O2/c1-12-7-16(6-5-13(12)10-31-17(33)9-19(22,23)24)32-11-18(34,21(28,29)30)14-3-2-4-15(8-14)20(25,26)27/h2-8,32,34H,9-11H2,1H3,(H,31,33)/t18-/m0/s1
InChIKeyYKBLKOBDVNFPSY-SFHVURJKSA-N
MW502.38 g/mol
LogP5.44
Rot. Bonds7

About 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide

3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide (PubChem CID 125498154) has the molecular formula C21H19F9N2O2 and a molecular weight of 502.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
PubChem CID125498154
Molecular FormulaC21H19F9N2O2
Molecular Weight502.38 g/mol
Exact Mass502.13
IUPAC Name3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
SMILESCc1cc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1CNC(=O)CC(F)(F)F
InChIInChI=1S/C21H19F9N2O2/c1-12-7-16(6-5-13(12)10-31-17(33)9-19(22,23)24)32-11-18(34,21(28,29)30)14-3-2-4-15(8-14)20(25,26)27/h2-8,32,34H,9-11H2,1H3,(H,31,33)/t18-/m0/s1
InChIKeyYKBLKOBDVNFPSY-SFHVURJKSA-N
XLogP5.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497774
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
CID 125498189
N-[[4-[[(2S)-2-(3,5-dibromophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methylphenyl]methyl]propanamide
CID 125498488
N-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 125498377
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497395
3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125497360
3-methoxy-N-[[2-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497447
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609
tert-butyl N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]carbamate
CID 125497168
N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]cyclopropanecarboxamide
CID 125498032
3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497346

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide (CID 125498154) is 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide is Cc1cc(NC[C@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)ccc1CNC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
The InChIKey is YKBLKOBDVNFPSY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F9N2O2/c1-12-7-16(6-5-13(12)10-31-17(33)9-19(22,23)24)32-11-18(34,21(28,29)30)14-3-2-4-15(8-14)20(25,26)27/h2-8,32,34H,9-11H2,1H3,(H,31,33)/t18-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide?
3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide has a molecular weight of 502.38 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide is sourced from PubChem (CID 125498154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).