1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H22F3N5O2 — CID 89443327

IUPAC1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)19-4-3-5-21(15-19)33-26(37)32-20-9-6-17(7-10-20)25(36)18-8-11-22-23(14-18)34-24(16-31-22)35-12-1-2-13-35/h3-11,14-16H,1-2,12-13H2,(H2,32,33,37)
InChIKeyQTWYXBFBAJPWDI-UHFFFAOYSA-N
MW505.50 g/mol
LogP6.12
Rot. Bonds5

About 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 89443327) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID89443327
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)19-4-3-5-21(15-19)33-26(37)32-20-9-6-17(7-10-20)25(36)18-8-11-22-23(14-18)34-24(16-31-22)35-12-1-2-13-35/h3-11,14-16H,1-2,12-13H2,(H2,32,33,37)
InChIKeyQTWYXBFBAJPWDI-UHFFFAOYSA-N
XLogP6.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90134872
1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532895
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71533640
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
N-[3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 174911369
tert-butyl 4-[7-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]quinoxalin-2-yl]piperidine-1-carboxylate
CID 90154323
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 75204104
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443059
3,4-difluoro-N-[4-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443919
1-[3-(trifluoromethyl)phenyl]-3-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxalin-6-yl)oxyphenyl]urea
CID 71678839
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443424

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 89443327) is 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(=O)c2ccc3ncc(N4CCCC4)nc3c2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QTWYXBFBAJPWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)19-4-3-5-21(15-19)33-26(37)32-20-9-6-17(7-10-20)25(36)18-8-11-22-23(14-18)34-24(16-31-22)35-12-1-2-13-35/h3-11,14-16H,1-2,12-13H2,(H2,32,33,37).
What are the key properties of 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 505.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 89443327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).