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

C27H26ClFN2O — CID 142351459

IUPAC(3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
SMILESCOc1ccc2c(c1)C(c1ccc(N3CC[C@H](N)C3)cc1)=C(c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-21(8-3-18)31-13-12-20(30)16-31/h2-4,6-9,11,14-15,20H,5,10,12-13,16,30H2,1H3/t20-/m0/s1
InChIKeyDJHDSBVRUUOUGG-FQEVSTJZSA-N
MW448.97 g/mol
LogP5.93
Rot. Bonds4

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

(3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine (PubChem CID 142351459) has the molecular formula C27H26ClFN2O and a molecular weight of 448.97 g/mol. Its IUPAC name is (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
PubChem CID142351459
Molecular FormulaC27H26ClFN2O
Molecular Weight448.97 g/mol
Exact Mass448.17
IUPAC Name(3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine
SMILESCOc1ccc2c(c1)C(c1ccc(N3CC[C@H](N)C3)cc1)=C(c1ccc(F)cc1Cl)CC2
InChIInChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-21(8-3-18)31-13-12-20(30)16-31/h2-4,6-9,11,14-15,20H,5,10,12-13,16,30H2,1H3/t20-/m0/s1
InChIKeyDJHDSBVRUUOUGG-FQEVSTJZSA-N
XLogP5.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine (CID 142351459) is (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine is COc1ccc2c(c1)C(c1ccc(N3CC[C@H](N)C3)cc1)=C(c1ccc(F)cc1Cl)CC2.
What is the InChIKey of (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is DJHDSBVRUUOUGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClFN2O/c1-32-22-9-4-17-5-10-24(23-11-6-19(29)14-26(23)28)27(25(17)15-22)18-2-7-21(8-3-18)31-13-12-20(30)16-31/h2-4,6-9,11,14-15,20H,5,10,12-13,16,30H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine?
(3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 448.97 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(2-chloro-4-fluorophenyl)-7-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 142351459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).