(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

C56H34Cl2F6N10O4 — CID 162021425

IUPAC(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESNc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF3N5O2.C20H14N4O.C8H3ClF3NO/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;21-16-5-1-3-13(9-16)20(25)14-6-7-17-18(10-14)24-19(12-23-17)15-4-2-8-22-11-15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-15H,(H2,35,36,39);1-12H,21H2;1-3H
InChIKeyYUUKHHUJHLYGAN-UHFFFAOYSA-N
MW1095.85 g/mol
LogP14.07
Rot. Bonds9

About (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea

(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 162021425) has the molecular formula C56H34Cl2F6N10O4 and a molecular weight of 1095.85 g/mol. Its IUPAC name is (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID162021425
Molecular FormulaC56H34Cl2F6N10O4
Molecular Weight1095.85 g/mol
Exact Mass1094.20
IUPAC Name(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESNc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H17ClF3N5O2.C20H14N4O.C8H3ClF3NO/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;21-16-5-1-3-13(9-16)20(25)14-6-7-17-18(10-14)24-19(12-23-17)15-4-2-8-22-11-15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-15H,(H2,35,36,39);1-12H,21H2;1-3H
InChIKeyYUUKHHUJHLYGAN-UHFFFAOYSA-N
XLogP14.07
TPSA208.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.85
LogP ≤ 514.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea (CID 162021425) is (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1.O=C(Nc1cccc(C(=O)c2ccc3ncc(-c4cccnc4)nc3c2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C=Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is YUUKHHUJHLYGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF3N5O2.C20H14N4O.C8H3ClF3NO/c29-22-8-7-20(13-21(22)28(30,31)32)36-27(39)35-19-5-1-3-16(11-19)26(38)17-6-9-23-24(12-17)37-25(15-34-23)18-4-2-10-33-14-18;21-16-5-1-3-13(9-16)20(25)14-6-7-17-18(10-14)24-19(12-23-17)15-4-2-8-22-11-15;9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-15H,(H2,35,36,39);1-12H,21H2;1-3H.
What are the key properties of (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea?
(3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 1095.85 g/mol, XLogP of 14.07, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(3-pyridin-3-ylquinoxalin-6-yl)methanone;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3-pyridin-3-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 162021425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).