2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C28H30F4N2O4 — CID 67207088

IUPAC2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(=O)N(CCOc1ccc(C(F)(F)F)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2C(CC)C(=O)O)C1
InChIInChI=1S/C28H30F4N2O4/c1-3-23(27(36)37)34-24-11-7-18(29)15-21(24)22-16-19(8-12-25(22)34)33(26(35)4-2)13-14-38-20-9-5-17(6-10-20)28(30,31)32/h5-7,9-11,15,19,23H,3-4,8,12-14,16H2,1-2H3,(H,36,37)/t19-,23?/m0/s1
InChIKeyDNALJYXSGDZROW-HSTJUUNISA-N
MW534.55 g/mol
LogP6.01
Rot. Bonds9

About 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67207088) has the molecular formula C28H30F4N2O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67207088
Molecular FormulaC28H30F4N2O4
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(=O)N(CCOc1ccc(C(F)(F)F)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2C(CC)C(=O)O)C1
InChIInChI=1S/C28H30F4N2O4/c1-3-23(27(36)37)34-24-11-7-18(29)15-21(24)22-16-19(8-12-25(22)34)33(26(35)4-2)13-14-38-20-9-5-17(6-10-20)28(30,31)32/h5-7,9-11,15,19,23H,3-4,8,12-14,16H2,1-2H3,(H,36,37)/t19-,23?/m0/s1
InChIKeyDNALJYXSGDZROW-HSTJUUNISA-N
XLogP6.01
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67207088) is 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(=O)N(CCOc1ccc(C(F)(F)F)cc1)[C@H]1CCc2c(c3cc(F)ccc3n2C(CC)C(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is DNALJYXSGDZROW-HSTJUUNISA-N. The full InChI is InChI=1S/C28H30F4N2O4/c1-3-23(27(36)37)34-24-11-7-18(29)15-21(24)22-16-19(8-12-25(22)34)33(26(35)4-2)13-14-38-20-9-5-17(6-10-20)28(30,31)32/h5-7,9-11,15,19,23H,3-4,8,12-14,16H2,1-2H3,(H,36,37)/t19-,23?/m0/s1.
What are the key properties of 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 534.55 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-fluoro-3-[propanoyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67207088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).