(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate

C25H44ClFN2O3 — CID 160882545

IUPAC(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1C=CC(CCN[C@@H](CN2CCC(C3C=C(F)C(Cl)=CC3)CC2)C(C)C)CC1.O.O
InChIInChI=1S/C25H40ClFN2O.2H2O/c1-18(2)25(28-13-10-19-4-7-22(30-3)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)24(27)16-21;;/h4,7,9,16,18-22,25,28H,5-6,8,10-15,17H2,1-3H3;2*1H2/t19?,21?,22?,25-;;/m0../s1
InChIKeyNGWQERTWERMWCF-RHWGJDEJSA-N
MW475.09 g/mol
LogP4.03
Rot. Bonds9

About (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate

(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (PubChem CID 160882545) has the molecular formula C25H44ClFN2O3 and a molecular weight of 475.09 g/mol. Its IUPAC name is (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
PubChem CID160882545
Molecular FormulaC25H44ClFN2O3
Molecular Weight475.09 g/mol
Exact Mass474.30
IUPAC Name(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1C=CC(CCN[C@@H](CN2CCC(C3C=C(F)C(Cl)=CC3)CC2)C(C)C)CC1.O.O
InChIInChI=1S/C25H40ClFN2O.2H2O/c1-18(2)25(28-13-10-19-4-7-22(30-3)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)24(27)16-21;;/h4,7,9,16,18-22,25,28H,5-6,8,10-15,17H2,1-3H3;2*1H2/t19?,21?,22?,25-;;/m0../s1
InChIKeyNGWQERTWERMWCF-RHWGJDEJSA-N
XLogP4.03
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.09
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (CID 160882545) is (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is COC1C=CC(CCN[C@@H](CN2CCC(C3C=C(F)C(Cl)=CC3)CC2)C(C)C)CC1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is NGWQERTWERMWCF-RHWGJDEJSA-N. The full InChI is InChI=1S/C25H40ClFN2O.2H2O/c1-18(2)25(28-13-10-19-4-7-22(30-3)8-5-19)17-29-14-11-20(12-15-29)21-6-9-23(26)24(27)16-21;;/h4,7,9,16,18-22,25,28H,5-6,8,10-15,17H2,1-3H3;2*1H2/t19?,21?,22?,25-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
(2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 475.09 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chloro-3-fluorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(4-methoxycyclohex-2-en-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 160882545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).