1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C27H30F4N4O2 — CID 10239389

IUPAC1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30F4N4O2/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37)/t19?,22?,23-/m1/s1
InChIKeyWVKGDXFNLLPPQP-ZUEZHPSSSA-N
MW518.56 g/mol
LogP5.34
Rot. Bonds6

About 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 10239389) has the molecular formula C27H30F4N4O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID10239389
Molecular FormulaC27H30F4N4O2
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILESN#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H30F4N4O2/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37)/t19?,22?,23-/m1/s1
InChIKeyWVKGDXFNLLPPQP-ZUEZHPSSSA-N
XLogP5.34
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.34
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-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 10239389) is 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(C2CCC(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
The InChIKey is WVKGDXFNLLPPQP-ZUEZHPSSSA-N. The full InChI is InChI=1S/C27H30F4N4O2/c28-25-9-6-21(15-24(25)27(29,30)31)33-26(37)35(13-12-34-11-10-23(36)17-34)22-7-4-19(5-8-22)20-3-1-2-18(14-20)16-32/h1-3,6,9,14-15,19,22-23,36H,4-5,7-8,10-13,17H2,(H,33,37)/t19?,22?,23-/m1/s1.
What are the key properties of 1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?
1-[4-(3-cyanophenyl)cyclohexyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 518.56 g/mol, XLogP of 5.34, 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-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10239389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).