trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

C23H25F2N5O2 — CID 155525505

IUPACtrans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1
InChIInChI=1S/C23H25F2N5O2/c1-13-11-18(28-27-13)14-7-9-15(10-8-14)21(31)16-5-3-4-6-17(16)23(32)26-19-12-30(2)29-20(19)22(24)25/h7-12,16-17,22H,3-6H2,1-2H3,(H,26,32)(H,27,28)/t16-,17-/m1/s1
InChIKeyYLKRWCZKELVYTC-IAGOWNOFSA-N
MW441.48 g/mol
LogP4.68
Rot. Bonds6

About trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155525505) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155525505
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Nametrans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1
InChIInChI=1S/C23H25F2N5O2/c1-13-11-18(28-27-13)14-7-9-15(10-8-14)21(31)16-5-3-4-6-17(16)23(32)26-19-12-30(2)29-20(19)22(24)25/h7-12,16-17,22H,3-6H2,1-2H3,(H,26,32)(H,27,28)/t16-,17-/m1/s1
InChIKeyYLKRWCZKELVYTC-IAGOWNOFSA-N
XLogP4.68
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (CID 155525505) is trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1.
What is the InChIKey of trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is YLKRWCZKELVYTC-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-13-11-18(28-27-13)14-7-9-15(10-8-14)21(31)16-5-3-4-6-17(16)23(32)26-19-12-30(2)29-20(19)22(24)25/h7-12,16-17,22H,3-6H2,1-2H3,(H,26,32)(H,27,28)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155525505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).