propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C27H25Cl2F3N2O4 — CID 71552344

IUPACpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4/c1-4-12-38-26(37)21(33-24(35)23-19(28)6-5-7-20(23)29)14-16-8-10-17(11-9-16)22-18(27(30,31)32)13-15(2)34(3)25(22)36/h5-11,13,21H,4,12,14H2,1-3H3,(H,33,35)/t21-/m0/s1
InChIKeyAXFFLBLODRTYIJ-NRFANRHFSA-N
MW569.41 g/mol
LogP5.98
Rot. Bonds8

About propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 71552344) has the molecular formula C27H25Cl2F3N2O4 and a molecular weight of 569.41 g/mol. Its IUPAC name is propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
PubChem CID71552344
Molecular FormulaC27H25Cl2F3N2O4
Molecular Weight569.41 g/mol
Exact Mass568.11
IUPAC Namepropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H25Cl2F3N2O4/c1-4-12-38-26(37)21(33-24(35)23-19(28)6-5-7-20(23)29)14-16-8-10-17(11-9-16)22-18(27(30,31)32)13-15(2)34(3)25(22)36/h5-11,13,21H,4,12,14H2,1-3H3,(H,33,35)/t21-/m0/s1
InChIKeyAXFFLBLODRTYIJ-NRFANRHFSA-N
XLogP5.98
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.41
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The IUPAC name of propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 71552344) is propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.
What is the SMILES notation for propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The canonical SMILES for propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The InChIKey is AXFFLBLODRTYIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4/c1-4-12-38-26(37)21(33-24(35)23-19(28)6-5-7-20(23)29)14-16-8-10-17(11-9-16)22-18(27(30,31)32)13-15(2)34(3)25(22)36/h5-11,13,21H,4,12,14H2,1-3H3,(H,33,35)/t21-/m0/s1.
What are the key properties of propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 569.41 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 71552344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).