ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate

C22H18F7N3O3 — CID 25014224

IUPACethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N
InChIInChI=1S/C22H18F7N3O3/c1-4-35-19(34)31-16-9-13(5-6-14(16)10-30)18(33)32-17-11(2)7-15(8-12(17)3)20(23,21(24,25)26)22(27,28)29/h5-9H,4H2,1-3H3,(H,31,34)(H,32,33)
InChIKeySNZCPOTZVBCBLP-UHFFFAOYSA-N
MW505.39 g/mol
LogP6.29
Rot. Bonds5

About ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate

ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate (PubChem CID 25014224) has the molecular formula C22H18F7N3O3 and a molecular weight of 505.39 g/mol. Its IUPAC name is ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
PubChem CID25014224
Molecular FormulaC22H18F7N3O3
Molecular Weight505.39 g/mol
Exact Mass505.12
IUPAC Nameethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N
InChIInChI=1S/C22H18F7N3O3/c1-4-35-19(34)31-16-9-13(5-6-14(16)10-30)18(33)32-17-11(2)7-15(8-12(17)3)20(23,21(24,25)26)22(27,28)29/h5-9H,4H2,1-3H3,(H,31,34)(H,32,33)
InChIKeySNZCPOTZVBCBLP-UHFFFAOYSA-N
XLogP6.29
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
4-cyano-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(methoxymethyl)-6-methylphenyl]-3-nitrobenzamide
CID 87494710
2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 88864530
3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87495556
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 87495517
4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride
CID 158532314
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
CID 87560781
3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 59226974
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate (CID 25014224) is ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate is CCOC(=O)Nc1cc(C(=O)Nc2c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)ccc1C#N.
What is the InChIKey of ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
The InChIKey is SNZCPOTZVBCBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N3O3/c1-4-35-19(34)31-16-9-13(5-6-14(16)10-30)18(33)32-17-11(2)7-15(8-12(17)3)20(23,21(24,25)26)22(27,28)29/h5-9H,4H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate?
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate has a molecular weight of 505.39 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 25014224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).