(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine

C31H50ClFN2 — CID 58457404

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457404) has the molecular formula C31H50ClFN2 and a molecular weight of 505.21 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457404
• Molecular Formula: C31H50ClFN2
• Molecular Weight: 505.21 g/mol
• Exact Mass: 504.36
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCC(F)C2)C1
• InChI: InChI=1S/C31H50ClFN2/c1-22(2)30(34-19-23-7-5-8-25(17-23)26-9-6-10-28(33)18-26)20-35-16-15-29(31(3,4)21-35)24-11-13-27(32)14-12-24/h5,7-8,13,22,24-26,28-30,34H,6,9-12,14-21H2,1-4H3/t24?,25?,26?,28?,29-,30+/m1/s1
• InChIKey: SHHLKSARMWXUIN-CGKCBQSNSA-N
• XLogP: 7.90
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.21
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457404) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCC(F)C2)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is SHHLKSARMWXUIN-CGKCBQSNSA-N. The full InChI is InChI=1S/C31H50ClFN2/c1-22(2)30(34-19-23-7-5-8-25(17-23)26-9-6-10-28(33)18-26)20-35-16-15-29(31(3,4)21-35)24-11-13-27(32)14-12-24/h5,7-8,13,22,24-26,28-30,34H,6,9-12,14-21H2,1-4H3/t24?,25?,26?,28?,29-,30+/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 505.21 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).