N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide

C23H22F3N5O2 — CID 178075604

IUPACN-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide
SMILESCn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCC2CCCC2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-31-13-16(11-28-31)6-9-21(32)29-18-10-17(22-27-12-20(30-22)23(24,25)26)7-8-19(18)33-14-15-4-2-3-5-15/h7-8,10-13,15H,2-5,14H2,1H3,(H,27,30)(H,29,32)
InChIKeyRESGTJLNPSQSOG-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.39
Rot. Bonds5

About N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide

N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide (PubChem CID 178075604) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide
PubChem CID178075604
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide
SMILESCn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCC2CCCC2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-31-13-16(11-28-31)6-9-21(32)29-18-10-17(22-27-12-20(30-22)23(24,25)26)7-8-19(18)33-14-15-4-2-3-5-15/h7-8,10-13,15H,2-5,14H2,1H3,(H,27,30)(H,29,32)
InChIKeyRESGTJLNPSQSOG-UHFFFAOYSA-N
XLogP4.39
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide (CID 178075604) is N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide is Cn1cc(C#CC(=O)Nc2cc(-c3ncc(C(F)(F)F)[nH]3)ccc2OCC2CCCC2)cn1.
What is the InChIKey of N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide?
The InChIKey is RESGTJLNPSQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-31-13-16(11-28-31)6-9-21(32)29-18-10-17(22-27-12-20(30-22)23(24,25)26)7-8-19(18)33-14-15-4-2-3-5-15/h7-8,10-13,15H,2-5,14H2,1H3,(H,27,30)(H,29,32).
What are the key properties of N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide?
N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide has a molecular weight of 457.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylmethoxy)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)prop-2-ynamide is sourced from PubChem (CID 178075604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).