[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate

C30H26ClF4N3O4 — CID 146435303

IUPAC[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate
SMILESCC1=C(OC(=O)c2ccccc2)CC1C(C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CN(C=O)c1ncc(Cl)cc1F
InChIInChI=1S/C30H26ClF4N3O4/c1-18-24(13-26(18)42-29(41)21-6-4-3-5-7-21)19(2)38(15-20-8-10-22(11-9-20)30(33,34)35)27(40)16-37(17-39)28-25(32)12-23(31)14-36-28/h3-12,14,17,19,24H,13,15-16H2,1-2H3
InChIKeyKUROEJOMBPYONF-UHFFFAOYSA-N
MW604.00 g/mol
LogP6.42
Rot. Bonds10

About [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate

[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate (PubChem CID 146435303) has the molecular formula C30H26ClF4N3O4 and a molecular weight of 604.00 g/mol. Its IUPAC name is [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate.

Molecular Properties

Compound Name[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate
PubChem CID146435303
Molecular FormulaC30H26ClF4N3O4
Molecular Weight604.00 g/mol
Exact Mass603.15
IUPAC Name[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate
SMILESCC1=C(OC(=O)c2ccccc2)CC1C(C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CN(C=O)c1ncc(Cl)cc1F
InChIInChI=1S/C30H26ClF4N3O4/c1-18-24(13-26(18)42-29(41)21-6-4-3-5-7-21)19(2)38(15-20-8-10-22(11-9-20)30(33,34)35)27(40)16-37(17-39)28-25(32)12-23(31)14-36-28/h3-12,14,17,19,24H,13,15-16H2,1-2H3
InChIKeyKUROEJOMBPYONF-UHFFFAOYSA-N
XLogP6.42
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.00
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate?
The IUPAC name of [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate (CID 146435303) is [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate.
What is the SMILES notation for [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate?
The canonical SMILES for [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate is CC1=C(OC(=O)c2ccccc2)CC1C(C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CN(C=O)c1ncc(Cl)cc1F.
What is the InChIKey of [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate?
The InChIKey is KUROEJOMBPYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF4N3O4/c1-18-24(13-26(18)42-29(41)21-6-4-3-5-7-21)19(2)38(15-20-8-10-22(11-9-20)30(33,34)35)27(40)16-37(17-39)28-25(32)12-23(31)14-36-28/h3-12,14,17,19,24H,13,15-16H2,1-2H3.
What are the key properties of [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate?
[3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate has a molecular weight of 604.00 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-methylcyclobuten-1-yl] benzoate is sourced from PubChem (CID 146435303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).