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

C22H22F3N5O2 — CID 155529670

IUPACtrans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O2/c1-30-12-18(20(29-30)22(23,24)25)27-21(32)16-5-3-2-4-15(16)19(31)14-8-6-13(7-9-14)17-10-11-26-28-17/h6-12,15-16H,2-5H2,1H3,(H,26,28)(H,27,32)/t15-,16-/m1/s1
InChIKeyVAHNFOCNMLUUOJ-HZPDHXFCSA-N
MW445.45 g/mol
LogP4.46
Rot. Bonds5

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

trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155529670) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155529670
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Nametrans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C22H22F3N5O2/c1-30-12-18(20(29-30)22(23,24)25)27-21(32)16-5-3-2-4-15(16)19(31)14-8-6-13(7-9-14)17-10-11-26-28-17/h6-12,15-16H,2-5H2,1H3,(H,26,28)(H,27,32)/t15-,16-/m1/s1
InChIKeyVAHNFOCNMLUUOJ-HZPDHXFCSA-N
XLogP4.46
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.46
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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 155529670) is trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(F)(F)F)n1.
What is the InChIKey of trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is VAHNFOCNMLUUOJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-30-12-18(20(29-30)22(23,24)25)27-21(32)16-5-3-2-4-15(16)19(31)14-8-6-13(7-9-14)17-10-11-26-28-17/h6-12,15-16H,2-5H2,1H3,(H,26,28)(H,27,32)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).