[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid

C21H21F5N4O4 — CID 175717505

IUPAC[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid
SMILESCc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)O
InChIInChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-27-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-28-19(32)33/h2-3,5,7-9,14,28H,4,6,10-11H2,1H3,(H,27,29)(H,32,33)/t14-/m1/s1
InChIKeySXJSAZNUNGJZFZ-CQSZACIVSA-N
MW488.41 g/mol
LogP4.54
Rot. Bonds6

About [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid

[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid (PubChem CID 175717505) has the molecular formula C21H21F5N4O4 and a molecular weight of 488.41 g/mol. Its IUPAC name is [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid
PubChem CID175717505
Molecular FormulaC21H21F5N4O4
Molecular Weight488.41 g/mol
Exact Mass488.15
IUPAC Name[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid
SMILESCc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)O
InChIInChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-27-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-28-19(32)33/h2-3,5,7-9,14,28H,4,6,10-11H2,1H3,(H,27,29)(H,32,33)/t14-/m1/s1
InChIKeySXJSAZNUNGJZFZ-CQSZACIVSA-N
XLogP4.54
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid?
The IUPAC name of [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid (CID 175717505) is [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid.
What is the SMILES notation for [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid?
The canonical SMILES for [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid is Cc1ccc(Nc2cc(OC(F)(F)F)ccn2)cc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)O.
What is the InChIKey of [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid?
The InChIKey is SXJSAZNUNGJZFZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F5N4O4/c1-12-2-3-13(29-17-9-15(5-7-27-17)34-21(24,25)26)8-16(12)18(31)30-11-20(22,23)6-4-14(30)10-28-19(32)33/h2-3,5,7-9,14,28H,4,6,10-11H2,1H3,(H,27,29)(H,32,33)/t14-/m1/s1.
What are the key properties of [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid?
[(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid has a molecular weight of 488.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5,5-difluoro-1-[2-methyl-5-[[4-(trifluoromethoxy)-2-pyridinyl]amino]benzoyl]piperidin-2-yl]methylcarbamic acid is sourced from PubChem (CID 175717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).