N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide

C17H30F3N5O — CID 109378301

IUPACN-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)22-8-7-15(26)23-14-5-3-4-6-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyVIMBWOIUYIBYRA-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.58
Rot. Bonds5

About N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide

N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide (PubChem CID 109378301) has the molecular formula C17H30F3N5O and a molecular weight of 377.46 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
PubChem CID109378301
Molecular FormulaC17H30F3N5O
Molecular Weight377.46 g/mol
Exact Mass377.24
IUPAC NameN-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)22-8-7-15(26)23-14-5-3-4-6-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyVIMBWOIUYIBYRA-UHFFFAOYSA-N
XLogP1.58
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide (CID 109378301) is N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
The InChIKey is VIMBWOIUYIBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)22-8-7-15(26)23-14-5-3-4-6-14/h13-14H,3-12H2,1-2H3,(H,21,22)(H,23,26).
What are the key properties of N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide?
N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide has a molecular weight of 377.46 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide is sourced from PubChem (CID 109378301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).