(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide

C23H28FN7O — CID 166704456

IUPAC(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN7O/c1-17-15-30(22-26-13-19(12-25)14-27-22)10-11-31(17)23(32)28-21-6-8-29(9-7-21)16-18-2-4-20(24)5-3-18/h2-5,13-14,17,21H,6-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyGIHXMXFTVIRIAH-QGZVFWFLSA-N
MW437.52 g/mol
LogP2.37
Rot. Bonds4

About (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide

(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 166704456) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID166704456
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN7O/c1-17-15-30(22-26-13-19(12-25)14-27-22)10-11-31(17)23(32)28-21-6-8-29(9-7-21)16-18-2-4-20(24)5-3-18/h2-5,13-14,17,21H,6-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1
InChIKeyGIHXMXFTVIRIAH-QGZVFWFLSA-N
XLogP2.37
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
[1-benzyl-4-(difluoromethyl)piperidin-4-yl] (2R)-4-(5-cyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 166704846
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-methylcyclohexyl)urea
CID 87034548
(2R,6S)-N-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258631
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110901440
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389196

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 166704456) is (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)CCN1C(=O)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is GIHXMXFTVIRIAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-17-15-30(22-26-13-19(12-25)14-27-22)10-11-31(17)23(32)28-21-6-8-29(9-7-21)16-18-2-4-20(24)5-3-18/h2-5,13-14,17,21H,6-11,15-16H2,1H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide?
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 166704456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).