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

C23H21F9N2O2 — CID 125498524

IUPACN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NCc1ccc(NC[C@@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F9N2O2/c24-21(25,26)16-8-15(9-17(10-16)22(27,28)29)20(36,23(30,31)32)12-34-18-5-3-14(4-6-18)11-33-19(35)7-13-1-2-13/h3-6,8-10,13,34,36H,1-2,7,11-12H2,(H,33,35)/t20-/m1/s1
InChIKeyNRFQBAZMQLMVQV-HXUWFJFHSA-N
MW528.42 g/mol
LogP6.00
Rot. Bonds8

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

N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide (PubChem CID 125498524) has the molecular formula C23H21F9N2O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
PubChem CID125498524
Molecular FormulaC23H21F9N2O2
Molecular Weight528.42 g/mol
Exact Mass528.15
IUPAC NameN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)NCc1ccc(NC[C@@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H21F9N2O2/c24-21(25,26)16-8-15(9-17(10-16)22(27,28)29)20(36,23(30,31)32)12-34-18-5-3-14(4-6-18)11-33-19(35)7-13-1-2-13/h3-6,8-10,13,34,36H,1-2,7,11-12H2,(H,33,35)/t20-/m1/s1
InChIKeyNRFQBAZMQLMVQV-HXUWFJFHSA-N
XLogP6.00
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide 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

N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide
CID 125498523
(3R)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-3-methoxybutanamide
CID 125498450
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
3,3,3-trifluoro-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]propanamide
CID 125497346
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55447256
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
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide?
The IUPAC name of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide (CID 125498524) is N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide is O=C(CC1CC1)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 N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide?
The InChIKey is NRFQBAZMQLMVQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21F9N2O2/c24-21(25,26)16-8-15(9-17(10-16)22(27,28)29)20(36,23(30,31)32)12-34-18-5-3-14(4-6-18)11-33-19(35)7-13-1-2-13/h3-6,8-10,13,34,36H,1-2,7,11-12H2,(H,33,35)/t20-/m1/s1.
What are the key properties of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide?
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide has a molecular weight of 528.42 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]phenyl]methyl]-2-cyclopropylacetamide is sourced from PubChem (CID 125498524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).