2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

C28H29F2N5O2 — CID 3195348

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H29F2N5O2/c1-18(2)14-15-31-28(37)27(20-9-11-21(29)12-10-20)35(22-13-8-19(3)23(30)16-22)26(36)17-34-25-7-5-4-6-24(25)32-33-34/h4-13,16,18,27H,14-15,17H2,1-3H3,(H,31,37)
InChIKeyKIXWUXAQOCNAET-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.95
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 3195348) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
PubChem CID3195348
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H29F2N5O2/c1-18(2)14-15-31-28(37)27(20-9-11-21(29)12-10-20)35(22-13-8-19(3)23(30)16-22)26(36)17-34-25-7-5-4-6-24(25)32-33-34/h4-13,16,18,27H,14-15,17H2,1-3H3,(H,31,37)
InChIKeyKIXWUXAQOCNAET-UHFFFAOYSA-N
XLogP4.95
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195296
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
CID 3198558
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 3195322
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195358
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455892
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(3-methylbutyl)-2-phenylacetamide
CID 3195417
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455480
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455532
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455466

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 3195348) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1F.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
The InChIKey is KIXWUXAQOCNAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-18(2)14-15-31-28(37)27(20-9-11-21(29)12-10-20)35(22-13-8-19(3)23(30)16-22)26(36)17-34-25-7-5-4-6-24(25)32-33-34/h4-13,16,18,27H,14-15,17H2,1-3H3,(H,31,37).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 505.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3195348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).