N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide

C27H16ClF6N3O3 — CID 2742782

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16ClF6N3O3/c1-14-20(12-23(40-14)15-4-6-18(28)7-5-15)25(38)35-24-13-21(22-3-2-8-39-22)36-37(24)19-10-16(26(29,30)31)9-17(11-19)27(32,33)34/h2-13H,1H3,(H,35,38)
InChIKeyUFIBCMGMOSTTSJ-UHFFFAOYSA-N
MW579.88 g/mol
LogP8.64
Rot. Bonds5

About N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide (PubChem CID 2742782) has the molecular formula C27H16ClF6N3O3 and a molecular weight of 579.88 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
PubChem CID2742782
Molecular FormulaC27H16ClF6N3O3
Molecular Weight579.88 g/mol
Exact Mass579.08
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H16ClF6N3O3/c1-14-20(12-23(40-14)15-4-6-18(28)7-5-15)25(38)35-24-13-21(22-3-2-8-39-22)36-37(24)19-10-16(26(29,30)31)9-17(11-19)27(32,33)34/h2-13H,1H3,(H,35,38)
InChIKeyUFIBCMGMOSTTSJ-UHFFFAOYSA-N
XLogP8.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.88
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]cyclobutanecarboxamide
CID 2742771
5-(4-Chlorophenyl)-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]-2-methyl-3-furancarboxamide
CID 2742756
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-tert-butyl-2-methylfuran-3-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 2742775
5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-methylfuran-3-carboxamide
CID 2742779
4-chloro-N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-yl)benzamide
CID 135955409
5-chloro-N-(3-(furan-2-yl)-1-(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)-2-methoxybenzamide
CID 135955461
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 46081922
Sdccgsbi-0659187.P001
CID 46087906
3-fluoro-N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
CID 46088032
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
CID 52555202
1-[2-[3,5-Bis(trifluoromethyl)phenyl]-5-(furan-2-yl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2742781
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]benzamide
CID 59631805

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide (CID 2742782) is N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide is Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cc(-c2ccco2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide?
The InChIKey is UFIBCMGMOSTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF6N3O3/c1-14-20(12-23(40-14)15-4-6-18(28)7-5-15)25(38)35-24-13-21(22-3-2-8-39-22)36-37(24)19-10-16(26(29,30)31)9-17(11-19)27(32,33)34/h2-13H,1H3,(H,35,38).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide has a molecular weight of 579.88 g/mol, XLogP of 8.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(furan-2-yl)pyrazol-5-yl]-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide is sourced from PubChem (CID 2742782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).