(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride

C27H27Cl2FN2O — CID 134521049

IUPAC(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc2c(c1)C(c1ccc(N[C@H]3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2.Cl
InChIInChI=1S/C27H26ClFN2O.ClH/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21;/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3;1H/t21-;/m0./s1
InChIKeyMKFHXCKRVRNKSD-BOXHHOBZSA-N
MW485.43 g/mol
LogP6.59
Rot. Bonds5

About (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride

(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 134521049) has the molecular formula C27H27Cl2FN2O and a molecular weight of 485.43 g/mol. Its IUPAC name is (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride
PubChem CID134521049
Molecular FormulaC27H27Cl2FN2O
Molecular Weight485.43 g/mol
Exact Mass484.15
IUPAC Name(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc2c(c1)C(c1ccc(N[C@H]3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2.Cl
InChIInChI=1S/C27H26ClFN2O.ClH/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21;/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3;1H/t21-;/m0./s1
InChIKeyMKFHXCKRVRNKSD-BOXHHOBZSA-N
XLogP6.59
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride (CID 134521049) is (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride is COc1ccc2c(c1)C(c1ccc(N[C@H]3CCNC3)cc1)=C(c1ccc(F)cc1Cl)CC2.Cl.
What is the InChIKey of (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is MKFHXCKRVRNKSD-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H26ClFN2O.ClH/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-20(8-3-18)31-21-12-13-30-16-21;/h2-4,6-9,11,14-15,21,30-31H,5,10,12-13,16H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
(3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 485.43 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 134521049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).