N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide

C15H23F2N3O2 — CID 127054394

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1F)C(=O)NCC#N
InChIInChI=1S/C15H23F2N3O2/c1-9(2)8-12(15(22)19-7-6-18)20-14(21)10-4-3-5-11(16)13(10)17/h9-13H,3-5,7-8H2,1-2H3,(H,19,22)(H,20,21)/t10?,11?,12-,13?/m0/s1
InChIKeySNXTXNVFTKRGNT-ARAJFMJPSA-N
MW315.36 g/mol
LogP1.63
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide (PubChem CID 127054394) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide
PubChem CID127054394
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCCC(F)C1F)C(=O)NCC#N
InChIInChI=1S/C15H23F2N3O2/c1-9(2)8-12(15(22)19-7-6-18)20-14(21)10-4-3-5-11(16)13(10)17/h9-13H,3-5,7-8H2,1-2H3,(H,19,22)(H,20,21)/t10?,11?,12-,13?/m0/s1
InChIKeySNXTXNVFTKRGNT-ARAJFMJPSA-N
XLogP1.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide (CID 127054394) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide is CC(C)C[C@H](NC(=O)C1CCCC(F)C1F)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide?
The InChIKey is SNXTXNVFTKRGNT-ARAJFMJPSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-9(2)8-12(15(22)19-7-6-18)20-14(21)10-4-3-5-11(16)13(10)17/h9-13H,3-5,7-8H2,1-2H3,(H,19,22)(H,20,21)/t10?,11?,12-,13?/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 127054394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).