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

C26H23Cl2F3N2O4 — CID 10209601

IUPACethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H23Cl2F3N2O4/c1-4-37-25(36)20(32-23(34)22-18(27)6-5-7-19(22)28)13-15-8-10-16(11-9-15)21-17(26(29,30)31)12-14(2)33(3)24(21)35/h5-12,20H,4,13H2,1-3H3,(H,32,34)/t20-/m0/s1
InChIKeyBZUQBPXFWRLGCI-FQEVSTJZSA-N
MW555.38 g/mol
LogP5.59
Rot. Bonds7

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

ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 10209601) has the molecular formula C26H23Cl2F3N2O4 and a molecular weight of 555.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
PubChem CID10209601
Molecular FormulaC26H23Cl2F3N2O4
Molecular Weight555.38 g/mol
Exact Mass554.10
IUPAC Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H23Cl2F3N2O4/c1-4-37-25(36)20(32-23(34)22-18(27)6-5-7-19(22)28)13-15-8-10-16(11-9-15)21-17(26(29,30)31)12-14(2)33(3)24(21)35/h5-12,20H,4,13H2,1-3H3,(H,32,34)/t20-/m0/s1
InChIKeyBZUQBPXFWRLGCI-FQEVSTJZSA-N
XLogP5.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 10209601) is ethyl (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 ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CCOC(=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 ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The InChIKey is BZUQBPXFWRLGCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23Cl2F3N2O4/c1-4-37-25(36)20(32-23(34)22-18(27)6-5-7-19(22)28)13-15-8-10-16(11-9-15)21-17(26(29,30)31)12-14(2)33(3)24(21)35/h5-12,20H,4,13H2,1-3H3,(H,32,34)/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 555.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 10209601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).