1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide

C19H35F3N6O — CID 109377161

IUPAC1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H35F3N6O/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyXFTZSCZTJNSHOG-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.11
Rot. Bonds7

About 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 109377161) has the molecular formula C19H35F3N6O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID109377161
Molecular FormulaC19H35F3N6O
Molecular Weight420.52 g/mol
Exact Mass420.28
IUPAC Name1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESC/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H35F3N6O/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyXFTZSCZTJNSHOG-UHFFFAOYSA-N
XLogP1.11
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide (CID 109377161) is 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide is C/N=C(\NCCCCN1CCC(C(N)=O)CC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is XFTZSCZTJNSHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O/c1-15(19(20,21)22)27-11-13-28(14-12-27)18(24-2)25-7-3-4-8-26-9-5-16(6-10-26)17(23)29/h15-16H,3-14H2,1-2H3,(H2,23,29)(H,24,25).
What are the key properties of 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 109377161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).