2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid

C27H27F3N2O4 — CID 11518956

IUPAC2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid
SMILESCc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H27F3N2O4/c1-15-14-19(8-13-23(15)36-26(4,5)25(34)35)16(2)24(33)32-21-11-12-22(31-17(21)3)18-6-9-20(10-7-18)27(28,29)30/h6-14,16H,1-5H3,(H,32,33)(H,34,35)
InChIKeySGVDBKMKULVHNK-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.37
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid (PubChem CID 11518956) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid
PubChem CID11518956
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid
SMILESCc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H27F3N2O4/c1-15-14-19(8-13-23(15)36-26(4,5)25(34)35)16(2)24(33)32-21-11-12-22(31-17(21)3)18-6-9-20(10-7-18)27(28,29)30/h6-14,16H,1-5H3,(H,32,33)(H,34,35)
InChIKeySGVDBKMKULVHNK-UHFFFAOYSA-N
XLogP6.37
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid (CID 11518956) is 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid is Cc1cc(C(C)C(=O)Nc2ccc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid?
The InChIKey is SGVDBKMKULVHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-15-14-19(8-13-23(15)36-26(4,5)25(34)35)16(2)24(33)32-21-11-12-22(31-17(21)3)18-6-9-20(10-7-18)27(28,29)30/h6-14,16H,1-5H3,(H,32,33)(H,34,35).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-1-oxopropan-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 11518956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).