(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid

C25H25F6NO5S — CID 156751414

IUPAC(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)C1=C(OCc2ccc(OC(F)(F)F)cc2)C2C=C(C(F)(F)F)SC2C=C1)C(=O)O
InChIInChI=1S/C25H25F6NO5S/c1-4-23(2,3)20(22(34)35)32-21(33)15-9-10-17-16(11-18(38-17)24(26,27)28)19(15)36-12-13-5-7-14(8-6-13)37-25(29,30)31/h5-11,16-17,20H,4,12H2,1-3H3,(H,32,33)(H,34,35)/t16?,17?,20-/m1/s1
InChIKeyOBTFESKVASSKPI-LBXVMSDZSA-N
MW565.53 g/mol
LogP6.11
Rot. Bonds9

About (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid

(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid (PubChem CID 156751414) has the molecular formula C25H25F6NO5S and a molecular weight of 565.53 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid
PubChem CID156751414
Molecular FormulaC25H25F6NO5S
Molecular Weight565.53 g/mol
Exact Mass565.14
IUPAC Name(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)C1=C(OCc2ccc(OC(F)(F)F)cc2)C2C=C(C(F)(F)F)SC2C=C1)C(=O)O
InChIInChI=1S/C25H25F6NO5S/c1-4-23(2,3)20(22(34)35)32-21(33)15-9-10-17-16(11-18(38-17)24(26,27)28)19(15)36-12-13-5-7-14(8-6-13)37-25(29,30)31/h5-11,16-17,20H,4,12H2,1-3H3,(H,32,33)(H,34,35)/t16?,17?,20-/m1/s1
InChIKeyOBTFESKVASSKPI-LBXVMSDZSA-N
XLogP6.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
[3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]hydrazine
CID 105296950
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid (CID 156751414) is (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid is CCC(C)(C)[C@H](NC(=O)C1=C(OCc2ccc(OC(F)(F)F)cc2)C2C=C(C(F)(F)F)SC2C=C1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid?
The InChIKey is OBTFESKVASSKPI-LBXVMSDZSA-N. The full InChI is InChI=1S/C25H25F6NO5S/c1-4-23(2,3)20(22(34)35)32-21(33)15-9-10-17-16(11-18(38-17)24(26,27)28)19(15)36-12-13-5-7-14(8-6-13)37-25(29,30)31/h5-11,16-17,20H,4,12H2,1-3H3,(H,32,33)(H,34,35)/t16?,17?,20-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid?
(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid has a molecular weight of 565.53 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 156751414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).