[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid

C31H32F3N5O4 — CID 134609724

IUPAC[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2=CCOCC2)nc(N2CCC(C)(NC(=O)O)CC2)c1
InChIInChI=1S/C31H32F3N5O4/c1-19-3-4-23(36-28(40)21-5-10-35-26(16-21)31(32,33)34)18-24(19)22-15-25(20-6-13-43-14-7-20)37-27(17-22)39-11-8-30(2,9-12-39)38-29(41)42/h3-6,10,15-18,38H,7-9,11-14H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyLUUFSWQLHYNIPT-UHFFFAOYSA-N
MW595.62 g/mol
LogP6.15
Rot. Bonds6

About [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid

[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 134609724) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID134609724
Molecular FormulaC31H32F3N5O4
Molecular Weight595.62 g/mol
Exact Mass595.24
IUPAC Name[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2=CCOCC2)nc(N2CCC(C)(NC(=O)O)CC2)c1
InChIInChI=1S/C31H32F3N5O4/c1-19-3-4-23(36-28(40)21-5-10-35-26(16-21)31(32,33)34)18-24(19)22-15-25(20-6-13-43-14-7-20)37-27(17-22)39-11-8-30(2,9-12-39)38-29(41)42/h3-6,10,15-18,38H,7-9,11-14H2,1-2H3,(H,36,40)(H,41,42)
InChIKeyLUUFSWQLHYNIPT-UHFFFAOYSA-N
XLogP6.15
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid (CID 134609724) is [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C2=CCOCC2)nc(N2CCC(C)(NC(=O)O)CC2)c1.
What is the InChIKey of [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is LUUFSWQLHYNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-19-3-4-23(36-28(40)21-5-10-35-26(16-21)31(32,33)34)18-24(19)22-15-25(20-6-13-43-14-7-20)37-27(17-22)39-11-8-30(2,9-12-39)38-29(41)42/h3-6,10,15-18,38H,7-9,11-14H2,1-2H3,(H,36,40)(H,41,42).
What are the key properties of [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 595.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 134609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).