1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea

C27H27N5O2 — CID 25132035

IUPAC1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCc2cccnc2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H27N5O2/c1-19-4-9-24(31-27(34)30-18-21-3-2-12-29-17-21)15-25(19)26(33)32-13-10-23(11-14-32)22-7-5-20(16-28)6-8-22/h2-9,12,15,17,23H,10-11,13-14,18H2,1H3,(H2,30,31,34)
InChIKeyMGALCCYGRODJBM-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.60
Rot. Bonds5

About 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 25132035) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID25132035
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCc2cccnc2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H27N5O2/c1-19-4-9-24(31-27(34)30-18-21-3-2-12-29-17-21)15-25(19)26(33)32-13-10-23(11-14-32)22-7-5-20(16-28)6-8-22/h2-9,12,15,17,23H,10-11,13-14,18H2,1H3,(H2,30,31,34)
InChIKeyMGALCCYGRODJBM-UHFFFAOYSA-N
XLogP4.60
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]carbamate
CID 24988178
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 25152126
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]pentane-2-sulfonamide
CID 25152125
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylsulfanylphenyl]-3-propan-2-ylurea
CID 68954724
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
N'-[2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]acetyl]pyridine-4-carbohydrazide
CID 161392922
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
1-(2-acetyl-5-cyanophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133457556
(2,5-dimethylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 136536266

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 25132035) is 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(NC(=O)NCc2cccnc2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is MGALCCYGRODJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-19-4-9-24(31-27(34)30-18-21-3-2-12-29-17-21)15-25(19)26(33)32-13-10-23(11-14-32)22-7-5-20(16-28)6-8-22/h2-9,12,15,17,23H,10-11,13-14,18H2,1H3,(H2,30,31,34).
What are the key properties of 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 453.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 25132035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).