3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide

C26H30Br2FN5O — CID 166347164

IUPAC3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide
SMILESCc1cc([C@H](C)n2cc(CN3CCC(NC(=O)CC(C)c4ccc(F)c(Br)c4)C3)nn2)ccc1Br
InChIInChI=1S/C26H30Br2FN5O/c1-16(19-5-7-25(29)24(28)12-19)11-26(35)30-21-8-9-33(13-21)14-22-15-34(32-31-22)18(3)20-4-6-23(27)17(2)10-20/h4-7,10,12,15-16,18,21H,8-9,11,13-14H2,1-3H3,(H,30,35)/t16?,18-,21?/m0/s1
InChIKeyZCKZQWWAWNPRBO-JGCRXCKMSA-N
MW607.37 g/mol
LogP5.74
Rot. Bonds8

About 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide

3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide (PubChem CID 166347164) has the molecular formula C26H30Br2FN5O and a molecular weight of 607.37 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide
PubChem CID166347164
Molecular FormulaC26H30Br2FN5O
Molecular Weight607.37 g/mol
Exact Mass605.08
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide
SMILESCc1cc([C@H](C)n2cc(CN3CCC(NC(=O)CC(C)c4ccc(F)c(Br)c4)C3)nn2)ccc1Br
InChIInChI=1S/C26H30Br2FN5O/c1-16(19-5-7-25(29)24(28)12-19)11-26(35)30-21-8-9-33(13-21)14-22-15-34(32-31-22)18(3)20-4-6-23(27)17(2)10-20/h4-7,10,12,15-16,18,21H,8-9,11,13-14H2,1-3H3,(H,30,35)/t16?,18-,21?/m0/s1
InChIKeyZCKZQWWAWNPRBO-JGCRXCKMSA-N
XLogP5.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.37
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide (CID 166347164) is 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide is Cc1cc([C@H](C)n2cc(CN3CCC(NC(=O)CC(C)c4ccc(F)c(Br)c4)C3)nn2)ccc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide?
The InChIKey is ZCKZQWWAWNPRBO-JGCRXCKMSA-N. The full InChI is InChI=1S/C26H30Br2FN5O/c1-16(19-5-7-25(29)24(28)12-19)11-26(35)30-21-8-9-33(13-21)14-22-15-34(32-31-22)18(3)20-4-6-23(27)17(2)10-20/h4-7,10,12,15-16,18,21H,8-9,11,13-14H2,1-3H3,(H,30,35)/t16?,18-,21?/m0/s1.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide?
3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide has a molecular weight of 607.37 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-[1-[[1-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]methyl]pyrrolidin-3-yl]butanamide is sourced from PubChem (CID 166347164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).