3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C27H22ClF7N2O6 — CID 10032058

IUPAC3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C27H22ClF7N2O6/c1-2-19(37-7-5-13-3-4-14(28)9-15(13)26(37)41)25(40)36-18(11-21(39)42-8-6-27(33,34)35)20(38)12-43-24-22(31)16(29)10-17(30)23(24)32/h3-5,7,9-10,18-19H,2,6,8,11-12H2,1H3,(H,36,40)/t18?,19-/m0/s1
InChIKeyOWKAWKJKLKKRTD-GGYWPGCISA-N
MW638.92 g/mol
LogP5.18
Rot. Bonds12

About 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 10032058) has the molecular formula C27H22ClF7N2O6 and a molecular weight of 638.92 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
PubChem CID10032058
Molecular FormulaC27H22ClF7N2O6
Molecular Weight638.92 g/mol
Exact Mass638.11
IUPAC Name3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C27H22ClF7N2O6/c1-2-19(37-7-5-13-3-4-14(28)9-15(13)26(37)41)25(40)36-18(11-21(39)42-8-6-27(33,34)35)20(38)12-43-24-22(31)16(29)10-17(30)23(24)32/h3-5,7,9-10,18-19H,2,6,8,11-12H2,1H3,(H,36,40)/t18?,19-/m0/s1
InChIKeyOWKAWKJKLKKRTD-GGYWPGCISA-N
XLogP5.18
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The IUPAC name of 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 10032058) is 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC[C@@H](C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)COc1c(F)c(F)cc(F)c1F)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
The InChIKey is OWKAWKJKLKKRTD-GGYWPGCISA-N. The full InChI is InChI=1S/C27H22ClF7N2O6/c1-2-19(37-7-5-13-3-4-14(28)9-15(13)26(37)41)25(40)36-18(11-21(39)42-8-6-27(33,34)35)20(38)12-43-24-22(31)16(29)10-17(30)23(24)32/h3-5,7,9-10,18-19H,2,6,8,11-12H2,1H3,(H,36,40)/t18?,19-/m0/s1.
What are the key properties of 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?
3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 638.92 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 10032058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).