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

C21H14Cl2F12N2O2 — CID 125498377

IUPACN-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H14Cl2F12N2O2/c22-14-4-10(3-13(16(14)23)20(30,31)32)17(39,21(33,34)35)8-37-11-2-1-9(12(5-11)19(27,28)29)7-36-15(38)6-18(24,25)26/h1-5,37,39H,6-8H2,(H,36,38)/t17-/m1/s1
InChIKeyBMDRSHJYZHRUSV-QGZVFWFLSA-N
MW625.24 g/mol
LogP7.46
Rot. Bonds7

About 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

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 (PubChem CID 125498377) has the molecular formula C21H14Cl2F12N2O2 and a molecular weight of 625.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID125498377
Molecular FormulaC21H14Cl2F12N2O2
Molecular Weight625.24 g/mol
Exact Mass624.02
IUPAC NameN-[[4-[[(2S)-2-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H14Cl2F12N2O2/c22-14-4-10(3-13(16(14)23)20(30,31)32)17(39,21(33,34)35)8-37-11-2-1-9(12(5-11)19(27,28)29)7-36-15(38)6-18(24,25)26/h1-5,37,39H,6-8H2,(H,36,38)/t17-/m1/s1
InChIKeyBMDRSHJYZHRUSV-QGZVFWFLSA-N
XLogP7.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.24
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
CID 125498031
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
(2R)-3-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-2-(3,4,5-trichlorophenyl)propan-2-ol
CID 125498097
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846
(3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
CID 125497840
tert-butyl N-[[4-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497615
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-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497621
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-[[2-methyl-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125498154
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
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(F)(F)F)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BMDRSHJYZHRUSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H14Cl2F12N2O2/c22-14-4-10(3-13(16(14)23)20(30,31)32)17(39,21(33,34)35)8-37-11-2-1-9(12(5-11)19(27,28)29)7-36-15(38)6-18(24,25)26/h1-5,37,39H,6-8H2,(H,36,38)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.24 g/mol, XLogP of 7.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125498377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).