(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide

C23H23F9N2O3 — CID 125498450

IUPAC(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide
SMILESCO[C@H](C)CC(=O)NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H23F9N2O3/c1-13(37-2)7-19(35)33-11-14-3-5-18(6-4-14)34-12-20(36,23(30,31)32)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h3-6,8-10,13,34,36H,7,11-12H2,1-2H3,(H,33,35)/t13-,20+/m1/s1
InChIKeyFPJIZFOLZKAXIX-XCLFUZPHSA-N
MW546.43 g/mol
LogP5.63
Rot. Bonds9

About (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide

(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide (PubChem CID 125498450) has the molecular formula C23H23F9N2O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide.

Molecular Properties

Compound Name(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide
PubChem CID125498450
Molecular FormulaC23H23F9N2O3
Molecular Weight546.43 g/mol
Exact Mass546.16
IUPAC Name(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide
SMILESCO[C@H](C)CC(=O)NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H23F9N2O3/c1-13(37-2)7-19(35)33-11-14-3-5-18(6-4-14)34-12-20(36,23(30,31)32)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h3-6,8-10,13,34,36H,7,11-12H2,1-2H3,(H,33,35)/t13-,20+/m1/s1
InChIKeyFPJIZFOLZKAXIX-XCLFUZPHSA-N
XLogP5.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
CID 125498443
(3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
CID 125497840
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498524
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498523
3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125497360
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497395
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
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
2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497851
2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497131
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497826
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]urea
CID 125497160

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide?
The IUPAC name of (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide (CID 125498450) is (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide.
What is the SMILES notation for (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide?
The canonical SMILES for (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide is CO[C@H](C)CC(=O)NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide?
The InChIKey is FPJIZFOLZKAXIX-XCLFUZPHSA-N. The full InChI is InChI=1S/C23H23F9N2O3/c1-13(37-2)7-19(35)33-11-14-3-5-18(6-4-14)34-12-20(36,23(30,31)32)15-8-16(21(24,25)26)10-17(9-15)22(27,28)29/h3-6,8-10,13,34,36H,7,11-12H2,1-2H3,(H,33,35)/t13-,20+/m1/s1.
What are the key properties of (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide?
(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide has a molecular weight of 546.43 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 125498450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).