N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide

C22H25Cl2N3O — CID 92577274

IUPACN-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide
SMILESO=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C1CC1
InChIInChI=1S/C22H25Cl2N3O/c23-18-7-4-15(13-19(18)24)14-27-11-8-16(9-12-27)21(20-3-1-2-10-25-20)26-22(28)17-5-6-17/h1-4,7,10,13,16-17,21H,5-6,8-9,11-12,14H2,(H,26,28)/t21-/m0/s1
InChIKeyDMGCMOMRERMYSQ-NRFANRHFSA-N
MW418.37 g/mol
LogP4.87
Rot. Bonds6

About N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide

N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide (PubChem CID 92577274) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide
PubChem CID92577274
Molecular FormulaC22H25Cl2N3O
Molecular Weight418.37 g/mol
Exact Mass417.14
IUPAC NameN-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide
SMILESO=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C1CC1
InChIInChI=1S/C22H25Cl2N3O/c23-18-7-4-15(13-19(18)24)14-27-11-8-16(9-12-27)21(20-3-1-2-10-25-20)26-22(28)17-5-6-17/h1-4,7,10,13,16-17,21H,5-6,8-9,11-12,14H2,(H,26,28)/t21-/m0/s1
InChIKeyDMGCMOMRERMYSQ-NRFANRHFSA-N
XLogP4.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
CID 92552003
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide
CID 110226611
N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110229233
N-[(R)-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
CID 92551929
1-[(3,4-dichlorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53284678
N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
CID 92579029
N-[(S)-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]-2-phenylacetamide
CID 92574484
2-phenyl-N-[(S)-pyridin-2-yl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 92574491
2-phenyl-N-[pyridin-2-yl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 110228582
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
2-methoxy-N-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 110228631
N-[pyridin-2-yl-[1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 110226608

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide (CID 92577274) is N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide is O=C(N[C@H](c1ccccn1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)C1CC1.
What is the InChIKey of N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide?
The InChIKey is DMGCMOMRERMYSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c23-18-7-4-15(13-19(18)24)14-27-11-8-16(9-12-27)21(20-3-1-2-10-25-20)26-22(28)17-5-6-17/h1-4,7,10,13,16-17,21H,5-6,8-9,11-12,14H2,(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide?
N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide has a molecular weight of 418.37 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]cyclopropanecarboxamide is sourced from PubChem (CID 92577274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).