N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C17H24F5N3O — CID 90352083

IUPACN-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCN1CCN(CC(NC(=O)C2=CCCC=C2)(C(C)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H24F5N3O/c1-15(18,19)16(17(20,21)22,12-25-10-8-24(2)9-11-25)23-14(26)13-6-4-3-5-7-13/h4,6-7H,3,5,8-12H2,1-2H3,(H,23,26)
InChIKeyHTGXGACGWAAXKF-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.58
Rot. Bonds5

About N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide

N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 90352083) has the molecular formula C17H24F5N3O and a molecular weight of 381.39 g/mol. Its IUPAC name is N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID90352083
Molecular FormulaC17H24F5N3O
Molecular Weight381.39 g/mol
Exact Mass381.18
IUPAC NameN-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCN1CCN(CC(NC(=O)C2=CCCC=C2)(C(C)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H24F5N3O/c1-15(18,19)16(17(20,21)22,12-25-10-8-24(2)9-11-25)23-14(26)13-6-4-3-5-7-13/h4,6-7H,3,5,8-12H2,1-2H3,(H,23,26)
InChIKeyHTGXGACGWAAXKF-UHFFFAOYSA-N
XLogP2.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89672806
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
CID 91312680
4,5-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]cyclohepta-1,3,5-triene-1-carboxamide
CID 123523693
[2-Fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
CID 123870136
N-[1-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]cyclohexa-2,4-dien-1-yl]acetamide
CID 141338552
(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide
CID 146617121
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
CID 91312681
4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 146131297
4-[2,2-dimethyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 154793487

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 90352083) is N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide is CN1CCN(CC(NC(=O)C2=CCCC=C2)(C(C)(F)F)C(F)(F)F)CC1.
What is the InChIKey of N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is HTGXGACGWAAXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F5N3O/c1-15(18,19)16(17(20,21)22,12-25-10-8-24(2)9-11-25)23-14(26)13-6-4-3-5-7-13/h4,6-7H,3,5,8-12H2,1-2H3,(H,23,26).
What are the key properties of N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3-pentafluoro-2-[(4-methylpiperazin-1-yl)methyl]butan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 90352083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).