1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

C31H34Cl2N4O — CID 142179817

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
SMILESCC1(NC(=O)NCC2(c3ccc(-c4cccc(C#N)c4)cc3)CCN(CC3CC3)CC2)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C31H34Cl2N4O/c1-30(17-27(32)16-28(33)18-30)36-29(38)35-21-31(11-13-37(14-12-31)20-22-5-6-22)26-9-7-24(8-10-26)25-4-2-3-23(15-25)19-34/h2-4,7-10,15-17,22H,5-6,11-14,18,20-21H2,1H3,(H2,35,36,38)
InChIKeyTZLUGCBEVYAOEO-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.68
Rot. Bonds7

About 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea

1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (PubChem CID 142179817) has the molecular formula C31H34Cl2N4O and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
PubChem CID142179817
Molecular FormulaC31H34Cl2N4O
Molecular Weight549.55 g/mol
Exact Mass548.21
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
SMILESCC1(NC(=O)NCC2(c3ccc(-c4cccc(C#N)c4)cc3)CCN(CC3CC3)CC2)C=C(Cl)C=C(Cl)C1
InChIInChI=1S/C31H34Cl2N4O/c1-30(17-27(32)16-28(33)18-30)36-29(38)35-21-31(11-13-37(14-12-31)20-22-5-6-22)26-9-7-24(8-10-26)25-4-2-3-23(15-25)19-34/h2-4,7-10,15-17,22H,5-6,11-14,18,20-21H2,1H3,(H2,35,36,38)
InChIKeyTZLUGCBEVYAOEO-UHFFFAOYSA-N
XLogP6.68
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea (CID 142179817) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is CC1(NC(=O)NCC2(c3ccc(-c4cccc(C#N)c4)cc3)CCN(CC3CC3)CC2)C=C(Cl)C=C(Cl)C1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
The InChIKey is TZLUGCBEVYAOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O/c1-30(17-27(32)16-28(33)18-30)36-29(38)35-21-31(11-13-37(14-12-31)20-22-5-6-22)26-9-7-24(8-10-26)25-4-2-3-23(15-25)19-34/h2-4,7-10,15-17,22H,5-6,11-14,18,20-21H2,1H3,(H2,35,36,38).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea has a molecular weight of 549.55 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142179817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).