(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine

C54H56Cl2F6N6O2 — CID 137423596

IUPAC(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccccc1OCCN1CCC(CNC(c2ccc(Cl)cc2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3C(F)(F)F)CC2)(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C54H56Cl2F6N6O2/c55-43-19-15-41(16-20-43)51(49-13-5-7-27-63-49,65-37-39-23-29-67(30-24-39)33-35-69-47-11-3-1-9-45(47)53(57,58)59)52(50-14-6-8-28-64-50,42-17-21-44(56)22-18-42)66-38-40-25-31-68(32-26-40)34-36-70-48-12-4-2-10-46(48)54(60,61)62/h1-22,27-28,39-40,65-66H,23-26,29-38H2/t51-,52?/m0/s1
InChIKeyYIESTEHVBJUGIU-QTWMKJDISA-N
MW1005.98 g/mol
LogP11.77
Rot. Bonds19

About (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine

(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine (PubChem CID 137423596) has the molecular formula C54H56Cl2F6N6O2 and a molecular weight of 1005.98 g/mol. Its IUPAC name is (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
PubChem CID137423596
Molecular FormulaC54H56Cl2F6N6O2
Molecular Weight1005.98 g/mol
Exact Mass1004.37
IUPAC Name(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccccc1OCCN1CCC(CNC(c2ccc(Cl)cc2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3C(F)(F)F)CC2)(c2ccc(Cl)cc2)c2ccccn2)CC1
InChIInChI=1S/C54H56Cl2F6N6O2/c55-43-19-15-41(16-20-43)51(49-13-5-7-27-63-49,65-37-39-23-29-67(30-24-39)33-35-69-47-11-3-1-9-45(47)53(57,58)59)52(50-14-6-8-28-64-50,42-17-21-44(56)22-18-42)66-38-40-25-31-68(32-26-40)34-36-70-48-12-4-2-10-46(48)54(60,61)62/h1-22,27-28,39-40,65-66H,23-26,29-38H2/t51-,52?/m0/s1
InChIKeyYIESTEHVBJUGIU-QTWMKJDISA-N
XLogP11.77
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.98
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine (CID 137423596) is (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine is FC(F)(F)c1ccccc1OCCN1CCC(CNC(c2ccc(Cl)cc2)(c2ccccn2)[C@](NCC2CCN(CCOc3ccccc3C(F)(F)F)CC2)(c2ccc(Cl)cc2)c2ccccn2)CC1.
What is the InChIKey of (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is YIESTEHVBJUGIU-QTWMKJDISA-N. The full InChI is InChI=1S/C54H56Cl2F6N6O2/c55-43-19-15-41(16-20-43)51(49-13-5-7-27-63-49,65-37-39-23-29-67(30-24-39)33-35-69-47-11-3-1-9-45(47)53(57,58)59)52(50-14-6-8-28-64-50,42-17-21-44(56)22-18-42)66-38-40-25-31-68(32-26-40)34-36-70-48-12-4-2-10-46(48)54(60,61)62/h1-22,27-28,39-40,65-66H,23-26,29-38H2/t51-,52?/m0/s1.
What are the key properties of (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
(2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1005.98 g/mol, XLogP of 11.77, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-bis(4-chlorophenyl)-1,2-dipyridin-2-yl-N,N'-bis[[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 137423596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).