N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide

C21H21ClF6N2O2 — CID 125498189

IUPACN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF6N2O2/c1-2-4-18(31)29-11-13-7-8-16(10-17(13)22)30-12-19(32,21(26,27)28)14-5-3-6-15(9-14)20(23,24)25/h3,5-10,30,32H,2,4,11-12H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyZYZNMQZWWPWHRT-LJQANCHMSA-N
MW482.85 g/mol
LogP5.64
Rot. Bonds8

About N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide

N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide (PubChem CID 125498189) has the molecular formula C21H21ClF6N2O2 and a molecular weight of 482.85 g/mol. Its IUPAC name is N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
PubChem CID125498189
Molecular FormulaC21H21ClF6N2O2
Molecular Weight482.85 g/mol
Exact Mass482.12
IUPAC NameN-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H21ClF6N2O2/c1-2-4-18(31)29-11-13-7-8-16(10-17(13)22)30-12-19(32,21(26,27)28)14-5-3-6-15(9-14)20(23,24)25/h3,5-10,30,32H,2,4,11-12H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyZYZNMQZWWPWHRT-LJQANCHMSA-N
XLogP5.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846
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
(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
CID 125498443
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-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493
3-methoxy-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]propanamide
CID 125497360
1-ethyl-3-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]urea
CID 125498123
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-(3,4,5-trichlorophenyl)propyl]amino]-2-(trifluoromethyl)phenyl]methyl]urea
CID 125498031
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-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 125498609
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide?
The IUPAC name of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide (CID 125498189) is N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide?
The canonical SMILES for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(NC[C@@](O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide?
The InChIKey is ZYZNMQZWWPWHRT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21ClF6N2O2/c1-2-4-18(31)29-11-13-7-8-16(10-17(13)22)30-12-19(32,21(26,27)28)14-5-3-6-15(9-14)20(23,24)25/h3,5-10,30,32H,2,4,11-12H2,1H3,(H,29,31)/t19-/m1/s1.
What are the key properties of N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide?
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide has a molecular weight of 482.85 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]butanamide is sourced from PubChem (CID 125498189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).