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

C30H48ClFN2 — CID 58457894

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

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457894) has the molecular formula C30H48ClFN2 and a molecular weight of 491.18 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457894
• Molecular Formula: C30H48ClFN2
• Molecular Weight: 491.18 g/mol
• Exact Mass: 490.35
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: CC1CCCCC1C1CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)CC2)C(C)C)=CC=C1F
• InChI: InChI=1S/C30H48ClFN2/c1-21(2)30(20-34-16-14-25(15-17-34)24-9-11-26(31)12-10-24)33-19-23-8-13-29(32)28(18-23)27-7-5-4-6-22(27)3/h8,11,13,21-22,24-25,27-28,30,33H,4-7,9-10,12,14-20H2,1-3H3/t22?,24?,27?,28?,30-/m0/s1
• InChIKey: GLEXGZKVYLIUOS-LXDSVRHMSA-N
• XLogP: 7.86
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.18
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457894) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is CC1CCCCC1C1CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)CC2)C(C)C)=CC=C1F.

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

The InChIKey is GLEXGZKVYLIUOS-LXDSVRHMSA-N. The full InChI is InChI=1S/C30H48ClFN2/c1-21(2)30(20-34-16-14-25(15-17-34)24-9-11-26(31)12-10-24)33-19-23-8-13-29(32)28(18-23)27-7-5-4-6-22(27)3/h8,11,13,21-22,24-25,27-28,30,33H,4-7,9-10,12,14-20H2,1-3H3/t22?,24?,27?,28?,30-/m0/s1.

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

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 491.18 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).