N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide

C23H21F2N5O2 — CID 135349303

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C23H21F2N5O2/c1-29-13-20(27-14-29)23(31)28-19-10-15(12-26)2-4-21(19)30-8-6-17(7-9-30)32-22-5-3-16(24)11-18(22)25/h2-5,10-11,13-14,17H,6-9H2,1H3,(H,28,31)
InChIKeyCDVZJCUGEHYTOY-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.87
Rot. Bonds5

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 135349303) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide
PubChem CID135349303
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C23H21F2N5O2/c1-29-13-20(27-14-29)23(31)28-19-10-15(12-26)2-4-21(19)30-8-6-17(7-9-30)32-22-5-3-16(24)11-18(22)25/h2-5,10-11,13-14,17H,6-9H2,1H3,(H,28,31)
InChIKeyCDVZJCUGEHYTOY-UHFFFAOYSA-N
XLogP3.87
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide (CID 135349303) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is CDVZJCUGEHYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-29-13-20(27-14-29)23(31)28-19-10-15(12-26)2-4-21(19)30-8-6-17(7-9-30)32-22-5-3-16(24)11-18(22)25/h2-5,10-11,13-14,17H,6-9H2,1H3,(H,28,31).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 437.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 135349303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).