N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide

C26H35Cl2N5O — CID 143249756

IUPACN-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESC/C=C1\C=C(CN2CCC[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)C(C)=NC1
InChIInChI=1S/C26H35Cl2N5O/c1-3-20-13-22(19(2)29-15-20)18-32-8-4-5-21(17-32)16-31-9-11-33(12-10-31)26(34)30-23-6-7-24(27)25(28)14-23/h3,6-7,13-14,21H,4-5,8-12,15-18H2,1-2H3,(H,30,34)/b20-3+/t21-/m0/s1
InChIKeyAMSWBRJCAAREGJ-VITBPRHVSA-N
MW504.51 g/mol
LogP5.20
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 143249756) has the molecular formula C26H35Cl2N5O and a molecular weight of 504.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID143249756
Molecular FormulaC26H35Cl2N5O
Molecular Weight504.51 g/mol
Exact Mass503.22
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESC/C=C1\C=C(CN2CCC[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)C(C)=NC1
InChIInChI=1S/C26H35Cl2N5O/c1-3-20-13-22(19(2)29-15-20)18-32-8-4-5-21(17-32)16-31-9-11-33(12-10-31)26(34)30-23-6-7-24(27)25(28)14-23/h3,6-7,13-14,21H,4-5,8-12,15-18H2,1-2H3,(H,30,34)/b20-3+/t21-/m0/s1
InChIKeyAMSWBRJCAAREGJ-VITBPRHVSA-N
XLogP5.20
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-4-[[(3S)-1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11648376
N-(3,4-dichlorophenyl)-4-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11698340
N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 143249689
(3R)-N-(3,4-dichlorophenyl)-4-[(1-ethylpiperidin-3-yl)methyl]-3-methylpiperazine-1-carboxamide
CID 11531706
[4-[(3R)-3-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexyl] acetate
CID 67220636
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007
N-(3,4-dichlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 62356957
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216
N-(6-fluoro-3-pyridinyl)-4-[[(3R)-1-methylpiperidin-3-yl]methyl]piperazine-1-carboxamide
CID 97279001

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide (CID 143249756) is N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide is C/C=C1\C=C(CN2CCC[C@@H](CN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)C2)C(C)=NC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is AMSWBRJCAAREGJ-VITBPRHVSA-N. The full InChI is InChI=1S/C26H35Cl2N5O/c1-3-20-13-22(19(2)29-15-20)18-32-8-4-5-21(17-32)16-31-9-11-33(12-10-31)26(34)30-23-6-7-24(27)25(28)14-23/h3,6-7,13-14,21H,4-5,8-12,15-18H2,1-2H3,(H,30,34)/b20-3+/t21-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[[(3R)-1-[[(3E)-3-ethylidene-6-methyl-2H-pyridin-5-yl]methyl]piperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 143249756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).