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

C17H26F3N5O2 — CID 72694491

IUPAC2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O2/c1-11(10-27-2)21-16(22-14-9-13(24-25-14)17(18,19)20)23-15(26)8-12-6-4-3-5-7-12/h9,11-12H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyBXTRHEHNRIIKOP-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.32
Rot. Bonds6

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

2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (PubChem CID 72694491) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
PubChem CID72694491
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Name2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C17H26F3N5O2/c1-11(10-27-2)21-16(22-14-9-13(24-25-14)17(18,19)20)23-15(26)8-12-6-4-3-5-7-12/h9,11-12H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyBXTRHEHNRIIKOP-UHFFFAOYSA-N
XLogP3.32
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.32
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 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (CID 72694491) is 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is COCC(C)/N=C(\NC(=O)CC1CCCCC1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The InChIKey is BXTRHEHNRIIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-11(10-27-2)21-16(22-14-9-13(24-25-14)17(18,19)20)23-15(26)8-12-6-4-3-5-7-12/h9,11-12H,3-8,10H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 72694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).