(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid

C19H21F5N2O4 — CID 170324077

IUPAC(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC(NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C(F)(F)F)cc(F)c21)[C@@H](C)CC(=O)O
InChIInChI=1S/C19H21F5N2O4/c1-8(5-13(28)29)9(2)25-12(27)7-26-16-11(20)6-10(19(22,23)24)15(21)14(16)18(3,4)17(26)30/h6,8-9H,5,7H2,1-4H3,(H,25,27)(H,28,29)/t8-,9?/m0/s1
InChIKeyLQNCOAZNSLVDRQ-IENPIDJESA-N
MW436.38 g/mol
LogP3.22
Rot. Bonds6

About (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid

(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 170324077) has the molecular formula C19H21F5N2O4 and a molecular weight of 436.38 g/mol. Its IUPAC name is (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID170324077
Molecular FormulaC19H21F5N2O4
Molecular Weight436.38 g/mol
Exact Mass436.14
IUPAC Name(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC(NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C(F)(F)F)cc(F)c21)[C@@H](C)CC(=O)O
InChIInChI=1S/C19H21F5N2O4/c1-8(5-13(28)29)9(2)25-12(27)7-26-16-11(20)6-10(19(22,23)24)15(21)14(16)18(3,4)17(26)30/h6,8-9H,5,7H2,1-4H3,(H,25,27)(H,28,29)/t8-,9?/m0/s1
InChIKeyLQNCOAZNSLVDRQ-IENPIDJESA-N
XLogP3.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid (CID 170324077) is (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid is CC(NC(=O)CN1C(=O)C(C)(C)c2c(F)c(C(F)(F)F)cc(F)c21)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is LQNCOAZNSLVDRQ-IENPIDJESA-N. The full InChI is InChI=1S/C19H21F5N2O4/c1-8(5-13(28)29)9(2)25-12(27)7-26-16-11(20)6-10(19(22,23)24)15(21)14(16)18(3,4)17(26)30/h6,8-9H,5,7H2,1-4H3,(H,25,27)(H,28,29)/t8-,9?/m0/s1.
What are the key properties of (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid?
(3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 436.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-[4,7-difluoro-3,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-1-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 170324077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).