N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide

C18H18F5N5O — CID 67965786

IUPACN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H18F5N5O/c19-15(20)10-5-7-11(8-6-10)16(29)26-17(24-12-3-1-2-4-12)25-14-9-13(27-28-14)18(21,22)23/h5-9,12,15H,1-4H2,(H3,24,25,26,27,28,29)
InChIKeyGYGDBLXMTSSEJP-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.51
Rot. Bonds4

About N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide

N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide (PubChem CID 67965786) has the molecular formula C18H18F5N5O and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
PubChem CID67965786
Molecular FormulaC18H18F5N5O
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC NameN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H18F5N5O/c19-15(20)10-5-7-11(8-6-10)16(29)26-17(24-12-3-1-2-4-12)25-14-9-13(27-28-14)18(21,22)23/h5-9,12,15H,1-4H2,(H3,24,25,26,27,28,29)
InChIKeyGYGDBLXMTSSEJP-UHFFFAOYSA-N
XLogP4.51
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide (CID 67965786) is N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide is O=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)F)cc1.
What is the InChIKey of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide?
The InChIKey is GYGDBLXMTSSEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O/c19-15(20)10-5-7-11(8-6-10)16(29)26-17(24-12-3-1-2-4-12)25-14-9-13(27-28-14)18(21,22)23/h5-9,12,15H,1-4H2,(H3,24,25,26,27,28,29).
What are the key properties of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide?
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide has a molecular weight of 415.37 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide is sourced from PubChem (CID 67965786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).