1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea

C28H30Cl4N6O — CID 45484740

IUPAC1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C28H30Cl4N6O/c29-20-3-1-19(2-4-20)18-36-9-7-23(8-10-36)37-11-13-38(14-12-37)27-26(32)16-22(17-33-27)35-28(39)34-21-5-6-24(30)25(31)15-21/h1-6,15-17,23H,7-14,18H2,(H2,34,35,39)
InChIKeyYIYLAYRSJCHOLQ-UHFFFAOYSA-N
MW608.40 g/mol
LogP7.13
Rot. Bonds6

About 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea

1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 45484740) has the molecular formula C28H30Cl4N6O and a molecular weight of 608.40 g/mol. Its IUPAC name is 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea
PubChem CID45484740
Molecular FormulaC28H30Cl4N6O
Molecular Weight608.40 g/mol
Exact Mass606.12
IUPAC Name1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C28H30Cl4N6O/c29-20-3-1-19(2-4-20)18-36-9-7-23(8-10-36)37-11-13-38(14-12-37)27-26(32)16-22(17-33-27)35-28(39)34-21-5-6-24(30)25(31)15-21/h1-6,15-17,23H,7-14,18H2,(H2,34,35,39)
InChIKeyYIYLAYRSJCHOLQ-UHFFFAOYSA-N
XLogP7.13
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.40
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-cyclohexylpyridine-3-carboxamide;molecular hydrogen
CID 158191635
5-chloro-6-[4-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(2,4-dichlorophenyl)methyl]pyridine-3-carboxamide
CID 59427711
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 53322504
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427408
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
CID 160941986
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11685707
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 11713886
N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 11571036
5-chloro-N-[(2,4-dichlorophenyl)methyl]-6-[4-[1-[[4-(methyliminomethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 147224889
5-chloro-6-[4-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 11721363
5-chloro-N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 143279812
N-[(4-bromophenyl)methyl]-5-chloro-6-[4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427572

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea (CID 45484740) is 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is YIYLAYRSJCHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl4N6O/c29-20-3-1-19(2-4-20)18-36-9-7-23(8-10-36)37-11-13-38(14-12-37)27-26(32)16-22(17-33-27)35-28(39)34-21-5-6-24(30)25(31)15-21/h1-6,15-17,23H,7-14,18H2,(H2,34,35,39).
What are the key properties of 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea?
1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 608.40 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 45484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).