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

C30H35ClFN5O2 — CID 59427768

IUPAC5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5cccc(F)c5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-39-27-7-5-22(6-8-27)21-35-11-9-26(10-12-35)36-13-15-37(16-14-36)29-28(31)18-24(20-33-29)30(38)34-19-23-3-2-4-25(32)17-23/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38)
InChIKeyYRZAOKVKPNMSFD-UHFFFAOYSA-N
MW552.09 g/mol
LogP4.60
Rot. Bonds8

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

5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427768) has the molecular formula C30H35ClFN5O2 and a molecular weight of 552.09 g/mol. Its IUPAC name is 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID59427768
Molecular FormulaC30H35ClFN5O2
Molecular Weight552.09 g/mol
Exact Mass551.25
IUPAC Name5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5cccc(F)c5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-39-27-7-5-22(6-8-27)21-35-11-9-26(10-12-35)36-13-15-37(16-14-36)29-28(31)18-24(20-33-29)30(38)34-19-23-3-2-4-25(32)17-23/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38)
InChIKeyYRZAOKVKPNMSFD-UHFFFAOYSA-N
XLogP4.60
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427768) is 5-chloro-N-[(3-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-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is COc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5cccc(F)c5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is YRZAOKVKPNMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O2/c1-39-27-7-5-22(6-8-27)21-35-11-9-26(10-12-35)36-13-15-37(16-14-36)29-28(31)18-24(20-33-29)30(38)34-19-23-3-2-4-25(32)17-23/h2-8,17-18,20,26H,9-16,19,21H2,1H3,(H,34,38).
What are the key properties of 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 552.09 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).