N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide

C21H25F6NO — CID 170376687

IUPACN-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=C(C(C2=CC=C(C(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H25F6NO/c1-13(29)28-17-11-9-16(10-12-17)19(20(22,23)24,21(25,26)27)15-7-5-14(6-8-15)18(2,3)4/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,28,29)
InChIKeySYVYDMOAYCEOBA-UHFFFAOYSA-N
MW421.43 g/mol
LogP6.53
Rot. Bonds3

About N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide

N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 170376687) has the molecular formula C21H25F6NO and a molecular weight of 421.43 g/mol. Its IUPAC name is N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide
PubChem CID170376687
Molecular FormulaC21H25F6NO
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC NameN-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=C(C(C2=CC=C(C(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H25F6NO/c1-13(29)28-17-11-9-16(10-12-17)19(20(22,23)24,21(25,26)27)15-7-5-14(6-8-15)18(2,3)4/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,28,29)
InChIKeySYVYDMOAYCEOBA-UHFFFAOYSA-N
XLogP6.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetamidocyclohexa-1,3-diene-1-sulfinic acid
CID 163511465
1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methoxycyclohexa-1,3-diene
CID 167078970
2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol
CID 91006508
(4-tert-butylcyclohexa-1,3-dien-1-yl)-pyrrolidin-1-ylmethanone
CID 167073113
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
N-(3,6-dihydro-2H-pyran-4-yl)acetamide
CID 70641339
3-[acetyl(cyclopropyl)amino]-N-(4-tert-butylphenyl)propanamide
CID 113115426
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121450240
N-(3,4-dihydropyridin-5-yl)acetamide
CID 137427623
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
N-(3-acetamidocyclohexa-1,3-dien-1-yl)acetamide
CID 89036073
(2-amino-5-bromophenyl)-(4-tert-butylcyclohexa-1,3-dien-1-yl)methanone
CID 142951897

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide?
The IUPAC name of N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide (CID 170376687) is N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide.
What is the SMILES notation for N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide?
The canonical SMILES for N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide is CC(=O)NC1=CC=C(C(C2=CC=C(C(C)(C)C)CC2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide?
The InChIKey is SYVYDMOAYCEOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6NO/c1-13(29)28-17-11-9-16(10-12-17)19(20(22,23)24,21(25,26)27)15-7-5-14(6-8-15)18(2,3)4/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,28,29).
What are the key properties of N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide?
N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 421.43 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-tert-butylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 170376687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).