N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C33H32F6N4O2 — CID 21047798

IUPACN-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3nccc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H32F6N4O2/c1-18-12-24-25(31(4,5)10-9-30(24,2)3)14-19(18)13-23-6-7-26(45-23)28(44)43-29-40-11-8-27(42-29)41-22-16-20(32(34,35)36)15-21(17-22)33(37,38)39/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H2,40,41,42,43,44)
InChIKeyLFKRZNGROZFATO-UHFFFAOYSA-N
MW630.63 g/mol
LogP9.35
Rot. Bonds6

About N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047798) has the molecular formula C33H32F6N4O2 and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047798
Molecular FormulaC33H32F6N4O2
Molecular Weight630.63 g/mol
Exact Mass630.24
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3nccc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H32F6N4O2/c1-18-12-24-25(31(4,5)10-9-30(24,2)3)14-19(18)13-23-6-7-26(45-23)28(44)43-29-40-11-8-27(42-29)41-22-16-20(32(34,35)36)15-21(17-22)33(37,38)39/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H2,40,41,42,43,44)
InChIKeyLFKRZNGROZFATO-UHFFFAOYSA-N
XLogP9.35
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206
N'-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbohydrazide
CID 142842005
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 21045842
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-(4-methoxy-6-methylpyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048002
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045848
N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
N-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
N-(4-morpholin-4-ylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048047
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048006

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047798) is N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)Nc3nccc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is LFKRZNGROZFATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N4O2/c1-18-12-24-25(31(4,5)10-9-30(24,2)3)14-19(18)13-23-6-7-26(45-23)28(44)43-29-40-11-8-27(42-29)41-22-16-20(32(34,35)36)15-21(17-22)33(37,38)39/h6-8,11-12,14-17H,9-10,13H2,1-5H3,(H2,40,41,42,43,44).
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 9.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)anilino]pyrimidin-2-yl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).