N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

C28H31BrCl2N4O2 — CID 54580469

IUPACN-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1cccc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIInChI=1S/C28H31BrCl2N4O2/c1-18-4-3-5-25(34-18)37-27(20-6-8-22(29)9-7-20)21-11-14-35(15-12-21)19(2)10-13-33-28(36)26-23(30)16-32-17-24(26)31/h3-9,16-17,19,21,27H,10-15H2,1-2H3,(H,33,36)
InChIKeyYJMPQXVFNAVTQP-UHFFFAOYSA-N
MW606.39 g/mol
LogP6.90
Rot. Bonds9

About N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide

N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 54580469) has the molecular formula C28H31BrCl2N4O2 and a molecular weight of 606.39 g/mol. Its IUPAC name is N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID54580469
Molecular FormulaC28H31BrCl2N4O2
Molecular Weight606.39 g/mol
Exact Mass604.10
IUPAC NameN-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide
SMILESCc1cccc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1
InChIInChI=1S/C28H31BrCl2N4O2/c1-18-4-3-5-25(34-18)37-27(20-6-8-22(29)9-7-20)21-11-14-35(15-12-21)19(2)10-13-33-28(36)26-23(30)16-32-17-24(26)31/h3-9,16-17,19,21,27H,10-15H2,1-2H3,(H,33,36)
InChIKeyYJMPQXVFNAVTQP-UHFFFAOYSA-N
XLogP6.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[3-[4-[(6-fluoro-2-pyridinyl)oxy-[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 11227330
3,5-dichloro-N-[3-[4-[[4-(trifluoromethyl)phenoxy]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 54585386
3,5-dichloro-N-[3-[4-[(6-fluoro-2-pyridinyl)oxy-(1,3-oxazol-2-yl)methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 11191638
3,5-dichloro-N-[3-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971032
N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide
CID 87640147
3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971925
2-chloro-N-[(3R)-3-[4-[[(4-methoxyphenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]-6-methylbenzamide
CID 68974537
6-cyano-N-[(3R)-3-[4-[[(4-ethoxyphenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 68971844
6-[[[(2R)-2-[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]amino]-2-phenylethyl]amino]methyl]pyridine-3-carboxylic acid
CID 143378887
6-chloro-N-[3-[4-[(5R)-3-ethyl-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 72711506
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
6-chloro-2,4-dimethyl-N-[3-[4-[(4-methyl-3-pyridinyl)methyl-pyridin-3-ylamino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 76611788

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide (CID 54580469) is N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is Cc1cccc(OC(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)n1.
What is the InChIKey of N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is YJMPQXVFNAVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrCl2N4O2/c1-18-4-3-5-25(34-18)37-27(20-6-8-22(29)9-7-20)21-11-14-35(15-12-21)19(2)10-13-33-28(36)26-23(30)16-32-17-24(26)31/h3-9,16-17,19,21,27H,10-15H2,1-2H3,(H,33,36).
What are the key properties of N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide?
N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 606.39 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-bromophenyl)-[(6-methyl-2-pyridinyl)oxy]methyl]piperidin-1-yl]butyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 54580469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).