(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C35H45ClFN5O2 — CID 176882240

IUPAC(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC)c3)CC2)CC1
InChIInChI=1S/C35H45ClFN5O2/c1-3-44-33-9-5-8-32(37)31(33)24-41-18-20-42(21-19-41)35(43)34(38)25-12-15-40(16-13-25)17-14-27-22-28(36)10-11-30(27)26-6-4-7-29(23-26)39-2/h4-11,22-23,25,34,39H,3,12-21,24,38H2,1-2H3/t34-/m1/s1
InChIKeySDPQTPQPZZOSEV-UUWRZZSWSA-N
MW622.23 g/mol
LogP5.51
Rot. Bonds11

About (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 176882240) has the molecular formula C35H45ClFN5O2 and a molecular weight of 622.23 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID176882240
Molecular FormulaC35H45ClFN5O2
Molecular Weight622.23 g/mol
Exact Mass621.32
IUPAC Name(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC)c3)CC2)CC1
InChIInChI=1S/C35H45ClFN5O2/c1-3-44-33-9-5-8-32(37)31(33)24-41-18-20-42(21-19-41)35(43)34(38)25-12-15-40(16-13-25)17-14-27-22-28(36)10-11-30(27)26-6-4-7-29(23-26)39-2/h4-11,22-23,25,34,39H,3,12-21,24,38H2,1-2H3/t34-/m1/s1
InChIKeySDPQTPQPZZOSEV-UUWRZZSWSA-N
XLogP5.51
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.23
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 176882240) is (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC)c3)CC2)CC1.
What is the InChIKey of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SDPQTPQPZZOSEV-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H45ClFN5O2/c1-3-44-33-9-5-8-32(37)31(33)24-41-18-20-42(21-19-41)35(43)34(38)25-12-15-40(16-13-25)17-14-27-22-28(36)10-11-30(27)26-6-4-7-29(23-26)39-2/h4-11,22-23,25,34,39H,3,12-21,24,38H2,1-2H3/t34-/m1/s1.
What are the key properties of (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?
(2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 622.23 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[1-[2-[5-chloro-2-[3-(methylamino)phenyl]phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176882240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).