N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

C16H19F3N4O — CID 97068980

IUPACN-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)NCc2cccc(C#N)c2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-12(16(17,18)19)22-5-7-23(8-6-22)15(24)21-11-14-4-2-3-13(9-14)10-20/h2-4,9,12H,5-8,11H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyNOIUASYZFVPUPJ-GFCCVEGCSA-N
MW340.35 g/mol
LogP2.34
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (PubChem CID 97068980) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
PubChem CID97068980
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC NameN-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](N1CCN(C(=O)NCc2cccc(C#N)c2)CC1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-12(16(17,18)19)22-5-7-23(8-6-22)15(24)21-11-14-4-2-3-13(9-14)10-20/h2-4,9,12H,5-8,11H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyNOIUASYZFVPUPJ-GFCCVEGCSA-N
XLogP2.34
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924347
N-[(3-cyanophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 47249348
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
2-benzyl-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 84596545
(2R)-N-[(3-cyanophenyl)methyl]-2-methyl-2-phenylmorpholine-4-carboxamide
CID 97090709

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (CID 97068980) is N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is C[C@@H](N1CCN(C(=O)NCc2cccc(C#N)c2)CC1)C(F)(F)F.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The InChIKey is NOIUASYZFVPUPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-12(16(17,18)19)22-5-7-23(8-6-22)15(24)21-11-14-4-2-3-13(9-14)10-20/h2-4,9,12H,5-8,11H2,1H3,(H,21,24)/t12-/m1/s1.
What are the key properties of N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 97068980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).