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

C32H34F4N4O4 — CID 146676208

IUPACN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(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/C32H34F4N4O4/c1-21-2-7-24(8-3-21)43-25-12-16-40(17-13-25)31(42)23-6-11-29(37-18-23)30(41)38-28-14-15-39(20-27(28)33)19-22-4-9-26(10-5-22)44-32(34,35)36/h2-11,18,25,27-28H,12-17,19-20H2,1H3,(H,38,41)/t27-,28-/m1/s1
InChIKeyVKGSNVAHZGVOQI-VSGBNLITSA-N
MW614.64 g/mol
LogP5.31
Rot. Bonds8

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

N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 146676208) has the molecular formula C32H34F4N4O4 and a molecular weight of 614.64 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID146676208
Molecular FormulaC32H34F4N4O4
Molecular Weight614.64 g/mol
Exact Mass614.25
IUPAC NameN-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCc1ccc(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/C32H34F4N4O4/c1-21-2-7-24(8-3-21)43-25-12-16-40(17-13-25)31(42)23-6-11-29(37-18-23)30(41)38-28-14-15-39(20-27(28)33)19-22-4-9-26(10-5-22)44-32(34,35)36/h2-11,18,25,27-28H,12-17,19-20H2,1H3,(H,38,41)/t27-,28-/m1/s1
InChIKeyVKGSNVAHZGVOQI-VSGBNLITSA-N
XLogP5.31
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylphenoxy)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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 146676208) is N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)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-methylphenoxy)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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is Cc1ccc(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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is VKGSNVAHZGVOQI-VSGBNLITSA-N. The full InChI is InChI=1S/C32H34F4N4O4/c1-21-2-7-24(8-3-21)43-25-12-16-40(17-13-25)31(42)23-6-11-29(37-18-23)30(41)38-28-14-15-39(20-27(28)33)19-22-4-9-26(10-5-22)44-32(34,35)36/h2-11,18,25,27-28H,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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 614.64 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 146676208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).