4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C23H25F3N4O2 — CID 176960577

IUPAC4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCCF)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cc(F)c4C3)cc2)CC1
InChIInChI=1S/C23H25F3N4O2/c24-7-8-27-22(31)29-9-5-16(6-10-29)15-1-3-19(4-2-15)28-23(32)30-13-17-11-18(25)12-21(26)20(17)14-30/h1-4,11-12,16H,5-10,13-14H2,(H,27,31)(H,28,32)
InChIKeyBHUXXKYGSGDJDD-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.37
Rot. Bonds4

About 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide

4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960577) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960577
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCCF)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cc(F)c4C3)cc2)CC1
InChIInChI=1S/C23H25F3N4O2/c24-7-8-27-22(31)29-9-5-16(6-10-29)15-1-3-19(4-2-15)28-23(32)30-13-17-11-18(25)12-21(26)20(17)14-30/h1-4,11-12,16H,5-10,13-14H2,(H,27,31)(H,28,32)
InChIKeyBHUXXKYGSGDJDD-UHFFFAOYSA-N
XLogP4.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[1-(2,2-dimethylpropylcarbamoyl)piperidin-4-yl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960821
N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960746
3-fluoro-N-[4-(1-sulfamoylpiperidin-4-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176961054
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 59558062
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
N-(4-fluorophenyl)-4-sulfanylpiperidine-1-carboxamide
CID 123534187
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
N-(4-hydroxyphenyl)-4-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71166547
3-(2-aminoethyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 114802239
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69452897
3-fluoro-N-[4-[1-[methyl(oxan-4-ylmethyl)carbamoyl]piperidin-4-yl]phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176960841
N-(4-fluorophenyl)-4-(propylamino)piperidine-1-carboxamide
CID 60819629

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960577) is 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is O=C(NCCF)N1CCC(c2ccc(NC(=O)N3Cc4cc(F)cc(F)c4C3)cc2)CC1.
What is the InChIKey of 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is BHUXXKYGSGDJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-7-8-27-22(31)29-9-5-16(6-10-29)15-1-3-19(4-2-15)28-23(32)30-13-17-11-18(25)12-21(26)20(17)14-30/h1-4,11-12,16H,5-10,13-14H2,(H,27,31)(H,28,32).
What are the key properties of 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).