N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide

C23H28F3NO2 — CID 170189389

IUPACN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CN(O)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C23H28F3NO2/c1-6-22(5)12-11-18(13-20(22)15(2)3)16(4)14-27(29)21(28)17-7-9-19(10-8-17)23(24,25)26/h6-10,18,20,29H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/m1/s1
InChIKeyKBWYVXAQZDFYPU-KAGYGMCKSA-N
MW407.48 g/mol
LogP6.28
Rot. Bonds6

About N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide

N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide (PubChem CID 170189389) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide
PubChem CID170189389
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CN(O)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C23H28F3NO2/c1-6-22(5)12-11-18(13-20(22)15(2)3)16(4)14-27(29)21(28)17-7-9-19(10-8-17)23(24,25)26/h6-10,18,20,29H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/m1/s1
InChIKeyKBWYVXAQZDFYPU-KAGYGMCKSA-N
XLogP6.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
CID 44570709
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
formamide;N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]-4-(trifluoromethyl)benzamide
CID 70607183
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
N-hydroxy-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 54505317
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
N-[2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 23349847
cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide (CID 170189389) is N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide is C=C[C@]1(C)CC[C@@H](C(=C)CN(O)C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1C(=C)C.
What is the InChIKey of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide?
The InChIKey is KBWYVXAQZDFYPU-KAGYGMCKSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-6-22(5)12-11-18(13-20(22)15(2)3)16(4)14-27(29)21(28)17-7-9-19(10-8-17)23(24,25)26/h6-10,18,20,29H,1-2,4,11-14H2,3,5H3/t18-,20+,22-/m1/s1.
What are the key properties of N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide?
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide has a molecular weight of 407.48 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxy-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 170189389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).