4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide

C23H22Cl2N4O2 — CID 127043919

IUPAC4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CCN(Cc2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-18-3-5-21(6-4-18)31-22-13-17(12-19(25)14-22)16-28-8-10-29(11-9-28)23(30)27-20-2-1-7-26-15-20/h1-7,12-15H,8-11,16H2,(H,27,30)
InChIKeyIDIWVJJNQDQXPV-UHFFFAOYSA-N
MW457.36 g/mol
LogP5.53
Rot. Bonds5

About 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide

4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide (PubChem CID 127043919) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
PubChem CID127043919
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CCN(Cc2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C23H22Cl2N4O2/c24-18-3-5-21(6-4-18)31-22-13-17(12-19(25)14-22)16-28-8-10-29(11-9-28)23(30)27-20-2-1-7-26-15-20/h1-7,12-15H,8-11,16H2,(H,27,30)
InChIKeyIDIWVJJNQDQXPV-UHFFFAOYSA-N
XLogP5.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
(1S,5R)-3-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,6-diazabicyclo[3.2.0]heptane-6-carboxamide
CID 162660904
N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 55743828
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108510
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide (CID 127043919) is 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide is O=C(Nc1cccnc1)N1CCN(Cc2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide?
The InChIKey is IDIWVJJNQDQXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c24-18-3-5-21(6-4-18)31-22-13-17(12-19(25)14-22)16-28-8-10-29(11-9-28)23(30)27-20-2-1-7-26-15-20/h1-7,12-15H,8-11,16H2,(H,27,30).
What are the key properties of 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide?
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 127043919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).