5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C30H34Cl2FN5O2 — CID 59427419

IUPAC5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5F)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H34Cl2FN5O2/c1-40-26-6-2-21(3-7-26)20-36-10-8-25(9-11-36)37-12-14-38(15-13-37)29-27(32)16-23(19-34-29)30(39)35-18-22-4-5-24(31)17-28(22)33/h2-7,16-17,19,25H,8-15,18,20H2,1H3,(H,35,39)
InChIKeyRKBBKCAGIVQWQB-UHFFFAOYSA-N
MW586.54 g/mol
LogP5.25
Rot. Bonds8

About 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427419) has the molecular formula C30H34Cl2FN5O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID59427419
Molecular FormulaC30H34Cl2FN5O2
Molecular Weight586.54 g/mol
Exact Mass585.21
IUPAC Name5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5F)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H34Cl2FN5O2/c1-40-26-6-2-21(3-7-26)20-36-10-8-25(9-11-36)37-12-14-38(15-13-37)29-27(32)16-23(19-34-29)30(39)35-18-22-4-5-24(31)17-28(22)33/h2-7,16-17,19,25H,8-15,18,20H2,1H3,(H,35,39)
InChIKeyRKBBKCAGIVQWQB-UHFFFAOYSA-N
XLogP5.25
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427419) is 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is COc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(Cl)cc5F)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is RKBBKCAGIVQWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O2/c1-40-26-6-2-21(3-7-26)20-36-10-8-25(9-11-36)37-12-14-38(15-13-37)29-27(32)16-23(19-34-29)30(39)35-18-22-4-5-24(31)17-28(22)33/h2-7,16-17,19,25H,8-15,18,20H2,1H3,(H,35,39).
What are the key properties of 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).