N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide

C16H24F3N5O2 — CID 118047816

IUPACN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide
SMILESCOCC(C)/N=C(\NC(=O)C1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-10(9-26-2)20-15(22-14(25)11-6-4-3-5-7-11)21-13-8-12(23-24-13)16(17,18)19/h8,10-11H,3-7,9H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyLMTFKNFLCJPRQH-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.93
Rot. Bonds5

About N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide

N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide (PubChem CID 118047816) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide
PubChem CID118047816
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC NameN-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide
SMILESCOCC(C)/N=C(\NC(=O)C1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H24F3N5O2/c1-10(9-26-2)20-15(22-14(25)11-6-4-3-5-7-11)21-13-8-12(23-24-13)16(17,18)19/h8,10-11H,3-7,9H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyLMTFKNFLCJPRQH-UHFFFAOYSA-N
XLogP2.93
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide?
The IUPAC name of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide (CID 118047816) is N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide?
The canonical SMILES for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide is COCC(C)/N=C(\NC(=O)C1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide?
The InChIKey is LMTFKNFLCJPRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c1-10(9-26-2)20-15(22-14(25)11-6-4-3-5-7-11)21-13-8-12(23-24-13)16(17,18)19/h8,10-11H,3-7,9H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide?
N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide has a molecular weight of 375.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]cyclohexanecarboxamide is sourced from PubChem (CID 118047816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).