2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide

C29H28ClFN6O4 — CID 3180871

IUPAC2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H28ClFN6O4/c1-40-24-5-2-4-23(16-24)37(26(38)18-36-34-28(33-35-36)20-9-13-22(31)14-10-20)27(19-7-11-21(30)12-8-19)29(39)32-17-25-6-3-15-41-25/h2,4-5,7-14,16,25,27H,3,6,15,17-18H2,1H3,(H,32,39)
InChIKeyJNZZJICVEUYAQI-UHFFFAOYSA-N
MW579.03 g/mol
LogP4.21
Rot. Bonds10

About 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3180871) has the molecular formula C29H28ClFN6O4 and a molecular weight of 579.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3180871
Molecular FormulaC29H28ClFN6O4
Molecular Weight579.03 g/mol
Exact Mass578.18
IUPAC Name2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H28ClFN6O4/c1-40-24-5-2-4-23(16-24)37(26(38)18-36-34-28(33-35-36)20-9-13-22(31)14-10-20)27(19-7-11-21(30)12-8-19)29(39)32-17-25-6-3-15-41-25/h2,4-5,7-14,16,25,27H,3,6,15,17-18H2,1H3,(H,32,39)
InChIKeyJNZZJICVEUYAQI-UHFFFAOYSA-N
XLogP4.21
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.03
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1153972
(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1153957
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180866
(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097218
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98091299
ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 3174998
2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175017
2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3180865
(2R)-2-[4-(dimethylamino)phenyl]-2-[N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097215
2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3190230
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098730

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3180871) is 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NCC2CCCO2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JNZZJICVEUYAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O4/c1-40-24-5-2-4-23(16-24)37(26(38)18-36-34-28(33-35-36)20-9-13-22(31)14-10-20)27(19-7-11-21(30)12-8-19)29(39)32-17-25-6-3-15-41-25/h2,4-5,7-14,16,25,27H,3,6,15,17-18H2,1H3,(H,32,39).
What are the key properties of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 579.03 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3180871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).