4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide

C16H21F3N2O — CID 173481339

IUPAC4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C[C@@](C)(C(F)(F)F)CCC1NC(=O)C1=CCC(N)C=C1
InChIInChI=1S/C16H21F3N2O/c1-10-9-15(2,16(17,18)19)8-7-13(10)21-14(22)11-3-5-12(20)6-4-11/h3-5,9,12-13H,6-8,20H2,1-2H3,(H,21,22)/t12?,13?,15-/m0/s1
InChIKeySNMGJKIVCOQOON-PIMMBPRGSA-N
MW314.35 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide

4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 173481339) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID173481339
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1=C[C@@](C)(C(F)(F)F)CCC1NC(=O)C1=CCC(N)C=C1
InChIInChI=1S/C16H21F3N2O/c1-10-9-15(2,16(17,18)19)8-7-13(10)21-14(22)11-3-5-12(20)6-4-11/h3-5,9,12-13H,6-8,20H2,1-2H3,(H,21,22)/t12?,13?,15-/m0/s1
InChIKeySNMGJKIVCOQOON-PIMMBPRGSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide (CID 173481339) is 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide is CC1=C[C@@](C)(C(F)(F)F)CCC1NC(=O)C1=CCC(N)C=C1.
What is the InChIKey of 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is SNMGJKIVCOQOON-PIMMBPRGSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-10-9-15(2,16(17,18)19)8-7-13(10)21-14(22)11-3-5-12(20)6-4-11/h3-5,9,12-13H,6-8,20H2,1-2H3,(H,21,22)/t12?,13?,15-/m0/s1.
What are the key properties of 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide?
4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4S)-2,4-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 173481339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).