(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C25H32F3N5O — CID 129105411

IUPAC(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O/c1-19-17-32(21-15-22(26)24(28)23(27)16-21)13-14-33(19)25(34)29-7-8-30-9-11-31(12-10-30)18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,29,34)/t19-/m1/s1
InChIKeyVFTBODIKGPFXMS-LJQANCHMSA-N
MW475.56 g/mol
LogP3.14
Rot. Bonds6

About (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105411) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105411
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3N5O/c1-19-17-32(21-15-22(26)24(28)23(27)16-21)13-14-33(19)25(34)29-7-8-30-9-11-31(12-10-30)18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,29,34)/t19-/m1/s1
InChIKeyVFTBODIKGPFXMS-LJQANCHMSA-N
XLogP3.14
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-(2,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105353
(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105403
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 140942758
N-benzyl-2-methyl-4-phenylpiperazine-1-carboxamide
CID 110746835
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 39301758
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4,4-difluoropiperidine-1-carboxamide
CID 122566205
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 72545765

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105411) is (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is VFTBODIKGPFXMS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-19-17-32(21-15-22(26)24(28)23(27)16-21)13-14-33(19)25(34)29-7-8-30-9-11-31(12-10-30)18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,29,34)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).