N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H36F2N4O5 — CID 123608782

IUPACN-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC)c(F)c5)CC4F)cn3)CC2)cc1
InChIInChI=1S/C33H36F2N4O5/c1-43-25-7-4-22(5-8-25)31(40)23-11-15-39(16-12-23)33(42)29-9-6-24(18-36-29)32(41)37-28-13-14-38(20-27(28)35)19-21-3-10-30(44-2)26(34)17-21/h3-10,17-18,23,27-28H,11-16,19-20H2,1-2H3,(H,37,41)
InChIKeyCRGKIGIGRDDDBN-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.32
Rot. Bonds9

About N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 123608782) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID123608782
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC NameN-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC)c(F)c5)CC4F)cn3)CC2)cc1
InChIInChI=1S/C33H36F2N4O5/c1-43-25-7-4-22(5-8-25)31(40)23-11-15-39(16-12-23)33(42)29-9-6-24(18-36-29)32(41)37-28-13-14-38(20-27(28)35)19-21-3-10-30(44-2)26(34)17-21/h3-10,17-18,23,27-28H,11-16,19-20H2,1-2H3,(H,37,41)
InChIKeyCRGKIGIGRDDDBN-UHFFFAOYSA-N
XLogP4.32
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 123608782) is N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(OC)c(F)c5)CC4F)cn3)CC2)cc1.
What is the InChIKey of N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is CRGKIGIGRDDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-43-25-7-4-22(5-8-25)31(40)23-11-15-39(16-12-23)33(42)29-9-6-24(18-36-29)32(41)37-28-13-14-38(20-27(28)35)19-21-3-10-30(44-2)26(34)17-21/h3-10,17-18,23,27-28H,11-16,19-20H2,1-2H3,(H,37,41).
What are the key properties of N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 123608782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).