N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

C32H34F4N4O6S — CID 66710514

IUPACN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C32H34F4N4O6S/c1-47(43,44)26-9-7-23(8-10-26)45-24-12-16-40(17-13-24)31(42)22-4-11-29(37-18-22)30(41)38-28-14-15-39(20-27(28)33)19-21-2-5-25(6-3-21)46-32(34,35)36/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,38,41)/t27-,28-/m1/s1
InChIKeyQYKFEEHGZRXLOV-VSGBNLITSA-N
MW678.71 g/mol
LogP4.41
Rot. Bonds9

About N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710514) has the molecular formula C32H34F4N4O6S and a molecular weight of 678.71 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710514
Molecular FormulaC32H34F4N4O6S
Molecular Weight678.71 g/mol
Exact Mass678.21
IUPAC NameN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C32H34F4N4O6S/c1-47(43,44)26-9-7-23(8-10-26)45-24-12-16-40(17-13-24)31(42)22-4-11-29(37-18-22)30(41)38-28-14-15-39(20-27(28)33)19-21-2-5-25(6-3-21)46-32(34,35)36/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,38,41)/t27-,28-/m1/s1
InChIKeyQYKFEEHGZRXLOV-VSGBNLITSA-N
XLogP4.41
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.71
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710514) is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(OC(F)(F)F)cc5)C[C@H]4F)nc3)CC2)cc1.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is QYKFEEHGZRXLOV-VSGBNLITSA-N. The full InChI is InChI=1S/C32H34F4N4O6S/c1-47(43,44)26-9-7-23(8-10-26)45-24-12-16-40(17-13-24)31(42)22-4-11-29(37-18-22)30(41)38-28-14-15-39(20-27(28)33)19-21-2-5-25(6-3-21)46-32(34,35)36/h2-11,18,24,27-28H,12-17,19-20H2,1H3,(H,38,41)/t27-,28-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 678.71 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).