(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine

C25H41ClFN3 — CID 58457463

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(F)CCC2N1
InChIInChI=1S/C25H41ClFN3/c1-17(2)25(28-15-23-14-20-13-22(27)7-8-24(20)29-23)16-30-11-9-19(10-12-30)18-3-5-21(26)6-4-18/h3,5,14,17-22,24-25,28-29H,4,6-13,15-16H2,1-2H3/t18?,20?,21?,22?,24?,25-/m0/s1
InChIKeySJHLGGMEPQITJR-AOJWPBIKSA-N
MW438.08 g/mol
LogP4.88
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine (PubChem CID 58457463) has the molecular formula C25H41ClFN3 and a molecular weight of 438.08 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine
PubChem CID58457463
Molecular FormulaC25H41ClFN3
Molecular Weight438.08 g/mol
Exact Mass437.30
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(F)CCC2N1
InChIInChI=1S/C25H41ClFN3/c1-17(2)25(28-15-23-14-20-13-22(27)7-8-24(20)29-23)16-30-11-9-19(10-12-30)18-3-5-21(26)6-4-18/h3,5,14,17-22,24-25,28-29H,4,6-13,15-16H2,1-2H3/t18?,20?,21?,22?,24?,25-/m0/s1
InChIKeySJHLGGMEPQITJR-AOJWPBIKSA-N
XLogP4.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine (CID 58457463) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)CC1)NCC1=CC2CC(F)CCC2N1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is SJHLGGMEPQITJR-AOJWPBIKSA-N. The full InChI is InChI=1S/C25H41ClFN3/c1-17(2)25(28-15-23-14-20-13-22(27)7-8-24(20)29-23)16-30-11-9-19(10-12-30)18-3-5-21(26)6-4-18/h3,5,14,17-22,24-25,28-29H,4,6-13,15-16H2,1-2H3/t18?,20?,21?,22?,24?,25-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 438.08 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)piperidin-1-yl]-N-[(5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indol-2-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).