(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid

C23H27F3N4O4 — CID 95858871

IUPAC(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)cc1
InChIInChI=1S/C23H27F3N4O4/c1-34-19-6-4-18(5-7-19)28-21(31)13-16(22(32)33)15-29-9-2-10-30(12-11-29)20-8-3-17(14-27-20)23(24,25)26/h3-8,14,16H,2,9-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1
InChIKeyWMZYSFMBNOWDHL-MRXNPFEDSA-N
MW480.49 g/mol
LogP3.35
Rot. Bonds8

About (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid

(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid (PubChem CID 95858871) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
PubChem CID95858871
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)cc1
InChIInChI=1S/C23H27F3N4O4/c1-34-19-6-4-18(5-7-19)28-21(31)13-16(22(32)33)15-29-9-2-10-30(12-11-29)20-8-3-17(14-27-20)23(24,25)26/h3-8,14,16H,2,9-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1
InChIKeyWMZYSFMBNOWDHL-MRXNPFEDSA-N
XLogP3.35
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-(4-methoxyanilino)-4-oxo-2-(pyrrolidin-1-ylmethyl)butanoic acid
CID 95389057
1-(4-methoxyphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 2810008
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
4-(4-methoxyanilino)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369132
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
CID 26653235
N-[(4-methoxyphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522768
(2S)-2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 95390672
4-(4-fluoroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 52996743
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid?
The IUPAC name of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid (CID 95858871) is (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid is COc1ccc(NC(=O)C[C@H](CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid?
The InChIKey is WMZYSFMBNOWDHL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-34-19-6-4-18(5-7-19)28-21(31)13-16(22(32)33)15-29-9-2-10-30(12-11-29)20-8-3-17(14-27-20)23(24,25)26/h3-8,14,16H,2,9-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid?
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid has a molecular weight of 480.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxyanilino)-4-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]butanoic acid is sourced from PubChem (CID 95858871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).