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

C22H18F12N2O4S — CID 125498609

IUPACN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H18F12N2O4S/c1-41(39,40)9-17(37)35-8-11-2-3-15(7-16(11)21(29,30)31)36-10-18(38,22(32,33)34)12-4-13(19(23,24)25)6-14(5-12)20(26,27)28/h2-7,36,38H,8-10H2,1H3,(H,35,37)/t18-/m1/s1
InChIKeyVPMQVYSTTYSXPL-GOSISDBHSA-N
MW634.44 g/mol
LogP5.27
Rot. Bonds8

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

N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide (PubChem CID 125498609) has the molecular formula C22H18F12N2O4S and a molecular weight of 634.44 g/mol. Its IUPAC name is N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
PubChem CID125498609
Molecular FormulaC22H18F12N2O4S
Molecular Weight634.44 g/mol
Exact Mass634.08
IUPAC NameN-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H18F12N2O4S/c1-41(39,40)9-17(37)35-8-11-2-3-15(7-16(11)21(29,30)31)36-10-18(38,22(32,33)34)12-4-13(19(23,24)25)6-14(5-12)20(26,27)28/h2-7,36,38H,8-10H2,1H3,(H,35,37)/t18-/m1/s1
InChIKeyVPMQVYSTTYSXPL-GOSISDBHSA-N
XLogP5.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.44
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]phenyl]methyl]acetamide
CID 125497395
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-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497826
(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
tert-butyl N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 125497621
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
(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
CID 125498443
N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]cyclopropanecarboxamide
CID 125498493
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
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

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]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The IUPAC name of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide (CID 125498609) is N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCc1ccc(NC[C@@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
The InChIKey is VPMQVYSTTYSXPL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18F12N2O4S/c1-41(39,40)9-17(37)35-8-11-2-3-15(7-16(11)21(29,30)31)36-10-18(38,22(32,33)34)12-4-13(19(23,24)25)6-14(5-12)20(26,27)28/h2-7,36,38H,8-10H2,1H3,(H,35,37)/t18-/m1/s1.
What are the key properties of N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide?
N-[[4-[[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide has a molecular weight of 634.44 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 125498609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).