(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate

C19H20ClFN4O3 — CID 139318760

IUPAC(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(F)cc(Cl)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C19H20ClFN4O3/c1-12-10-24(11-13-4-15(20)7-16(21)5-13)2-3-25(12)19(27)28-17-6-14(18(22)26)8-23-9-17/h4-9,12H,2-3,10-11H2,1H3,(H2,22,26)/t12-/m1/s1
InChIKeySLKCLNFOVDYIHW-GFCCVEGCSA-N
MW406.85 g/mol
LogP2.68
Rot. Bonds4

About (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 139318760) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID139318760
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(F)cc(Cl)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1
InChIInChI=1S/C19H20ClFN4O3/c1-12-10-24(11-13-4-15(20)7-16(21)5-13)2-3-25(12)19(27)28-17-6-14(18(22)26)8-23-9-17/h4-9,12H,2-3,10-11H2,1H3,(H2,22,26)/t12-/m1/s1
InChIKeySLKCLNFOVDYIHW-GFCCVEGCSA-N
XLogP2.68
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 139318760) is (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(F)cc(Cl)c2)CCN1C(=O)Oc1cncc(C(N)=O)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is SLKCLNFOVDYIHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-12-10-24(11-13-4-15(20)7-16(21)5-13)2-3-25(12)19(27)28-17-6-14(18(22)26)8-23-9-17/h4-9,12H,2-3,10-11H2,1H3,(H2,22,26)/t12-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 406.85 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) (2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).