1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C26H30Cl2N4O2 — CID 10195939

IUPAC1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(C2CCC(N(CCN3CC[C@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C26H30Cl2N4O2/c27-21-13-22(28)15-23(14-21)30-26(34)32(11-10-31-9-8-25(33)17-31)24-6-4-19(5-7-24)20-3-1-2-18(12-20)16-29/h1-3,12-15,19,24-25,33H,4-11,17H2,(H,30,34)/t19?,24?,25-/m0/s1
InChIKeyVSLPSOWMYPYLNU-GATLKJJBSA-N
MW501.46 g/mol
LogP5.49
Rot. Bonds6

About 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 10195939) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID10195939
Molecular FormulaC26H30Cl2N4O2
Molecular Weight501.46 g/mol
Exact Mass500.17
IUPAC Name1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(C2CCC(N(CCN3CC[C@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C26H30Cl2N4O2/c27-21-13-22(28)15-23(14-21)30-26(34)32(11-10-31-9-8-25(33)17-31)24-6-4-19(5-7-24)20-3-1-2-18(12-20)16-29/h1-3,12-15,19,24-25,33H,4-11,17H2,(H,30,34)/t19?,24?,25-/m0/s1
InChIKeyVSLPSOWMYPYLNU-GATLKJJBSA-N
XLogP5.49
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 10195939) is 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(C2CCC(N(CCN3CC[C@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is VSLPSOWMYPYLNU-GATLKJJBSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c27-21-13-22(28)15-23(14-21)30-26(34)32(11-10-31-9-8-25(33)17-31)24-6-4-19(5-7-24)20-3-1-2-18(12-20)16-29/h1-3,12-15,19,24-25,33H,4-11,17H2,(H,30,34)/t19?,24?,25-/m0/s1.
What are the key properties of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 501.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10195939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).