4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide

C24H34Cl2N2O — CID 58457976

About 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide

4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 58457976) has the molecular formula C24H34Cl2N2O and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 58457976
• Molecular Formula: C24H34Cl2N2O
• Molecular Weight: 437.46 g/mol
• Exact Mass: 436.20
• IUPAC Name: 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide
• SMILES: CC[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC(=O)C1C=CC(Cl)=CC1
• InChI: InChI=1S/C24H34Cl2N2O/c1-4-21(27-23(29)18-7-11-20(26)12-8-18)15-28-14-13-22(24(2,3)16-28)17-5-9-19(25)10-6-17/h5,7,9-12,17-18,21-22H,4,6,8,13-16H2,1-3H3,(H,27,29)/t17?,18?,21-,22?/m1/s1
• InChIKey: IGWBMQIIQAJBSU-AJBDXYCMSA-N
• XLogP: 5.63
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide (CID 58457976) is 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide is CC[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC(=O)C1C=CC(Cl)=CC1.

What is the InChIKey of 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is IGWBMQIIQAJBSU-AJBDXYCMSA-N. The full InChI is InChI=1S/C24H34Cl2N2O/c1-4-21(27-23(29)18-7-11-20(26)12-8-18)15-28-14-13-22(24(2,3)16-28)17-5-9-19(25)10-6-17/h5,7,9-12,17-18,21-22H,4,6,8,13-16H2,1-3H3,(H,27,29)/t17?,18?,21-,22?/m1/s1.

What are the key properties of 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide?

4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]butan-2-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 58457976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).