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

C18H17F6N5O — CID 88534785

IUPACN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F6N5O/c19-17(20,21)11-7-5-10(6-8-11)15(30)27-16(25-12-3-1-2-4-12)26-14-9-13(28-29-14)18(22,23)24/h5-9,12H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyJFCVIAWTNJOTPJ-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.59
Rot. Bonds3

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

N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 88534785) has the molecular formula C18H17F6N5O and a molecular weight of 433.36 g/mol. Its IUPAC name is N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID88534785
Molecular FormulaC18H17F6N5O
Molecular Weight433.36 g/mol
Exact Mass433.13
IUPAC NameN-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F6N5O/c19-17(20,21)11-7-5-10(6-8-11)15(30)27-16(25-12-3-1-2-4-12)26-14-9-13(28-29-14)18(22,23)24/h5-9,12H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyJFCVIAWTNJOTPJ-UHFFFAOYSA-N
XLogP4.59
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.59
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-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 88534785) is N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide is O=C(N/C(=N/C1CCCC1)Nc1cc(C(F)(F)F)[nH]n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JFCVIAWTNJOTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O/c19-17(20,21)11-7-5-10(6-8-11)15(30)27-16(25-12-3-1-2-4-12)26-14-9-13(28-29-14)18(22,23)24/h5-9,12H,1-4H2,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 433.36 g/mol, XLogP of 4.59, 3 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-(trifluoromethyl)benzamide is sourced from PubChem (CID 88534785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).