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

C29H27Cl2FN6O3 — CID 3180865

IUPAC2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(NCC1CCCO1)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H27Cl2FN6O3/c30-22-11-7-19(8-12-22)27(29(40)33-16-24-5-3-15-41-24)37(17-21-4-1-2-6-25(21)32)26(39)18-38-35-28(34-36-38)20-9-13-23(31)14-10-20/h1-2,4,6-14,24,27H,3,5,15-18H2,(H,33,40)
InChIKeySBHYNMWXBMXVSE-UHFFFAOYSA-N
MW597.48 g/mol
LogP4.85
Rot. Bonds10

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

2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3180865) has the molecular formula C29H27Cl2FN6O3 and a molecular weight of 597.48 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3180865
Molecular FormulaC29H27Cl2FN6O3
Molecular Weight597.48 g/mol
Exact Mass596.15
IUPAC Name2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(NCC1CCCO1)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C29H27Cl2FN6O3/c30-22-11-7-19(8-12-22)27(29(40)33-16-24-5-3-15-41-24)37(17-21-4-1-2-6-25(21)32)26(39)18-38-35-28(34-36-38)20-9-13-23(31)14-10-20/h1-2,4,6-14,24,27H,3,5,15-18H2,(H,33,40)
InChIKeySBHYNMWXBMXVSE-UHFFFAOYSA-N
XLogP4.85
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180866
(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-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 25312067
2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175017
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
CID 40580931
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 3179828
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
(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-[[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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 3180865) is 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is O=C(NCC1CCCO1)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SBHYNMWXBMXVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN6O3/c30-22-11-7-19(8-12-22)27(29(40)33-16-24-5-3-15-41-24)37(17-21-4-1-2-6-25(21)32)26(39)18-38-35-28(34-36-38)20-9-13-23(31)14-10-20/h1-2,4,6-14,24,27H,3,5,15-18H2,(H,33,40).
What are the key properties of 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 597.48 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3180865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).