3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

C27H25F6NO3S2 — CID 87417757

IUPAC3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO3S2/c1-15-13-19(14-16(2)24(15)17-3-5-18(6-4-17)27(31,32)33)38-21(9-11-26(28,29)30)20-7-8-22(39-20)25(37)34-12-10-23(35)36/h3-8,13-14,21H,9-12H2,1-2H3,(H,34,37)(H,35,36)/t21-/m1/s1
InChIKeyHUVSRYHZIWZWMA-OAQYLSRUSA-N
MW589.62 g/mol
LogP8.43
Rot. Bonds10

About 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 87417757) has the molecular formula C27H25F6NO3S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID87417757
Molecular FormulaC27H25F6NO3S2
Molecular Weight589.62 g/mol
Exact Mass589.12
IUPAC Name3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H25F6NO3S2/c1-15-13-19(14-16(2)24(15)17-3-5-18(6-4-17)27(31,32)33)38-21(9-11-26(28,29)30)20-7-8-22(39-20)25(37)34-12-10-23(35)36/h3-8,13-14,21H,9-12H2,1-2H3,(H,34,37)(H,35,36)/t21-/m1/s1
InChIKeyHUVSRYHZIWZWMA-OAQYLSRUSA-N
XLogP8.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 87417757) is 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(S[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is HUVSRYHZIWZWMA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25F6NO3S2/c1-15-13-19(14-16(2)24(15)17-3-5-18(6-4-17)27(31,32)33)38-21(9-11-26(28,29)30)20-7-8-22(39-20)25(37)34-12-10-23(35)36/h3-8,13-14,21H,9-12H2,1-2H3,(H,34,37)(H,35,36)/t21-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 589.62 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87417757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).