(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine

C24H37Cl2FN2 — CID 58457677

IUPAC(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC(Cl)C(Cl)C=C2)CC1)NCCC1C=CC(F)CC1
InChIInChI=1S/C24H37Cl2FN2/c1-17(2)24(28-12-9-18-3-6-21(27)7-4-18)16-29-13-10-19(11-14-29)20-5-8-22(25)23(26)15-20/h3,5-6,8,15,17-19,21-24,28H,4,7,9-14,16H2,1-2H3/t18?,21?,22?,23?,24-/m0/s1
InChIKeyUBBNVNJRJZLJMS-VGFVAMRHSA-N
MW443.48 g/mol
LogP5.72
Rot. Bonds8

About (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58457677) has the molecular formula C24H37Cl2FN2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine
PubChem CID58457677
Molecular FormulaC24H37Cl2FN2
Molecular Weight443.48 g/mol
Exact Mass442.23
IUPAC Name(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC(Cl)C(Cl)C=C2)CC1)NCCC1C=CC(F)CC1
InChIInChI=1S/C24H37Cl2FN2/c1-17(2)24(28-12-9-18-3-6-21(27)7-4-18)16-29-13-10-19(11-14-29)20-5-8-22(25)23(26)15-20/h3,5-6,8,15,17-19,21-24,28H,4,7,9-14,16H2,1-2H3/t18?,21?,22?,23?,24-/m0/s1
InChIKeyUBBNVNJRJZLJMS-VGFVAMRHSA-N
XLogP5.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine (CID 58457677) is (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CC(Cl)C(Cl)C=C2)CC1)NCCC1C=CC(F)CC1.
What is the InChIKey of (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?
The InChIKey is UBBNVNJRJZLJMS-VGFVAMRHSA-N. The full InChI is InChI=1S/C24H37Cl2FN2/c1-17(2)24(28-12-9-18-3-6-21(27)7-4-18)16-29-13-10-19(11-14-29)20-5-8-22(25)23(26)15-20/h3,5-6,8,15,17-19,21-24,28H,4,7,9-14,16H2,1-2H3/t18?,21?,22?,23?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine?
(2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 443.48 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3,4-dichlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).