N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide

C25H29ClN4O2 — CID 137455060

IUPACN-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)Nc1ccc(OC2CCN(c3cccc(C#N)c3)CC2)c(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c1-29-12-3-2-7-23(29)25(31)28-19-8-9-24(22(26)16-19)32-21-10-13-30(14-11-21)20-6-4-5-18(15-20)17-27/h4-6,8-9,15-16,21,23H,2-3,7,10-14H2,1H3,(H,28,31)
InChIKeyMYFUKUYRXPNEBG-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.68
Rot. Bonds5

About N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide

N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide (PubChem CID 137455060) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
PubChem CID137455060
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCCC1C(=O)Nc1ccc(OC2CCN(c3cccc(C#N)c3)CC2)c(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c1-29-12-3-2-7-23(29)25(31)28-19-8-9-24(22(26)16-19)32-21-10-13-30(14-11-21)20-6-4-5-18(15-20)17-27/h4-6,8-9,15-16,21,23H,2-3,7,10-14H2,1H3,(H,28,31)
InChIKeyMYFUKUYRXPNEBG-UHFFFAOYSA-N
XLogP4.68
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
(2S)-N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidine-2-carboxamide
CID 131937126
1-(3-cyanophenyl)sulfonyl-N-(3,4-dichlorophenyl)piperidine-2-carboxamide
CID 42956538
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
1-N-(3-chloro-4-methylphenyl)-4-N-(3-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151001
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455224
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
2-N-(3-chloro-4-methoxyphenyl)-1-N-(3-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 109143267
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
CID 142522134
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
CID 155490677

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide (CID 137455060) is N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide is CN1CCCCC1C(=O)Nc1ccc(OC2CCN(c3cccc(C#N)c3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is MYFUKUYRXPNEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-29-12-3-2-7-23(29)25(31)28-19-8-9-24(22(26)16-19)32-21-10-13-30(14-11-21)20-6-4-5-18(15-20)17-27/h4-6,8-9,15-16,21,23H,2-3,7,10-14H2,1H3,(H,28,31).
What are the key properties of N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide?
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 452.99 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 137455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).