N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C38H44ClF5N8O4 — CID 166474406

IUPACN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(C)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C38H44ClF5N8O4/c1-6-23(11-12-48(3)4)36(55)50-13-15-51(16-14-50)37(56)26-8-7-24(17-29(26)39)46-35(54)34-45-18-30(49(34)5)27-10-9-25(31(40)32(27)41)28-20-52(19-22(2)21-53)47-33(28)38(42,43)44/h7-10,17-18,20,22-23,53H,6,11-16,19,21H2,1-5H3,(H,46,54)
InChIKeyBPYJHYOXLKIDKP-UHFFFAOYSA-N
MW807.26 g/mol
LogP6.04
Rot. Bonds13

About N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474406) has the molecular formula C38H44ClF5N8O4 and a molecular weight of 807.26 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166474406
Molecular FormulaC38H44ClF5N8O4
Molecular Weight807.26 g/mol
Exact Mass806.31
IUPAC NameN-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(C)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C38H44ClF5N8O4/c1-6-23(11-12-48(3)4)36(55)50-13-15-51(16-14-50)37(56)26-8-7-24(17-29(26)39)46-35(54)34-45-18-30(49(34)5)27-10-9-25(31(40)32(27)41)28-20-52(19-22(2)21-53)47-33(28)38(42,43)44/h7-10,17-18,20,22-23,53H,6,11-16,19,21H2,1-5H3,(H,46,54)
InChIKeyBPYJHYOXLKIDKP-UHFFFAOYSA-N
XLogP6.04
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.26
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474406) is N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CCN(C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(C)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is BPYJHYOXLKIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF5N8O4/c1-6-23(11-12-48(3)4)36(55)50-13-15-51(16-14-50)37(56)26-8-7-24(17-29(26)39)46-35(54)34-45-18-30(49(34)5)27-10-9-25(31(40)32(27)41)28-20-52(19-22(2)21-53)47-33(28)38(42,43)44/h7-10,17-18,20,22-23,53H,6,11-16,19,21H2,1-5H3,(H,46,54).
What are the key properties of N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 807.26 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).