1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C26H30F2N4O2 — CID 59681231

IUPAC1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C26H30F2N4O2/c27-23-7-6-21(17-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h3-7,16-17,22,34H,1-2,8-15H2,(H,30,33)
InChIKeyWQOVPPHBPGZTDO-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.60
Rot. Bonds6

About 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 59681231) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID59681231
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(F)c3)CC2)c1
InChIInChI=1S/C26H30F2N4O2/c27-23-7-6-21(17-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h3-7,16-17,22,34H,1-2,8-15H2,(H,30,33)
InChIKeyWQOVPPHBPGZTDO-UHFFFAOYSA-N
XLogP4.60
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.60
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)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 59681231) is 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C2(O)CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is WQOVPPHBPGZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c27-23-7-6-21(17-24(23)28)30-25(33)32(15-14-31-12-1-2-13-31)22-8-10-26(34,11-9-22)20-5-3-4-19(16-20)18-29/h3-7,16-17,22,34H,1-2,8-15H2,(H,30,33).
What are the key properties of 1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 468.55 g/mol, XLogP of 4.60, 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)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 59681231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).