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

C30H35ClFN5O2 — CID 11635346

IUPAC5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-39-27-8-4-23(5-9-27)21-35-12-10-26(11-13-35)36-14-16-37(17-15-36)29-28(31)18-24(20-33-29)30(38)34-19-22-2-6-25(32)7-3-22/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,34,38)
InChIKeyODHCBDLMHXAZKM-UHFFFAOYSA-N
MW552.09 g/mol
LogP4.60
Rot. Bonds8

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

5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 11635346) has the molecular formula C30H35ClFN5O2 and a molecular weight of 552.09 g/mol. Its IUPAC name is 5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID11635346
Molecular FormulaC30H35ClFN5O2
Molecular Weight552.09 g/mol
Exact Mass551.25
IUPAC Name5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H35ClFN5O2/c1-39-27-8-4-23(5-9-27)21-35-12-10-26(11-13-35)36-14-16-37(17-15-36)29-28(31)18-24(20-33-29)30(38)34-19-22-2-6-25(32)7-3-22/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,34,38)
InChIKeyODHCBDLMHXAZKM-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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Related Compounds

5-Chloro-2-ethyl-13-(2-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470679
5-Chloro-2-ethyl-13-(4-fluorophenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470681
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586154
6-(4-methoxybenzylamino)-N-(2-aminophenyl)nicotinamide
CID 9968179
5-chloro-6-(4-(1-(4-fluorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11526863
5-chloro-6-(4-(1-(4-cyanobenzoyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11635543
6-(4-(1-(4-bromobenzyl)piperidin-4-yl)piperazin-1-yl)-5-chloro-N-(2-phenoxyethyl)nicotinamide
CID 11707105
5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 11713886
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-(4-methoxybenzyl)-2-methylpiperazine-1-carboxamide
CID 16662875
5-chloro-6-(4-(1-(4-cyanobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45484739
5-chloro-6-(4-(1-(4-methoxybenzyl)piperidin-4-yl)piperazin-1-yl)-N-(2-phenoxyethyl)nicotinamide
CID 45484748
6-amino-5-chloro-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463663

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-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-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 11635346) is 5-chloro-N-[(4-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-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-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(F)cc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is ODHCBDLMHXAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O2/c1-39-27-8-4-23(5-9-27)21-35-12-10-26(11-13-35)36-14-16-37(17-15-36)29-28(31)18-24(20-33-29)30(38)34-19-22-2-6-25(32)7-3-22/h2-9,18,20,26H,10-17,19,21H2,1H3,(H,34,38).
What are the key properties of 5-chloro-N-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-[(4-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-[(4-fluorophenyl)methyl]-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 11635346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).