2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C40H44F3N5O3 — CID 66588084

IUPAC2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCC(CCO)CC3)c2)c1
InChIInChI=1S/C40H44F3N5O3/c41-40(42,43)33-9-5-6-29(23-33)26-45-38(50)32-12-16-44-37(24-32)35-25-34(48-17-2-1-3-18-48)10-11-36(35)46-39(51)31-8-4-7-30(22-31)27-47-19-13-28(14-20-47)15-21-49/h4-12,16,22-25,28,49H,1-3,13-15,17-21,26-27H2,(H,45,50)(H,46,51)
InChIKeyIDGAXKCBFXAEJJ-UHFFFAOYSA-N
MW699.82 g/mol
LogP7.53
Rot. Bonds11

About 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66588084) has the molecular formula C40H44F3N5O3 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66588084
Molecular FormulaC40H44F3N5O3
Molecular Weight699.82 g/mol
Exact Mass699.34
IUPAC Name2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCC(CCO)CC3)c2)c1
InChIInChI=1S/C40H44F3N5O3/c41-40(42,43)33-9-5-6-29(23-33)26-45-38(50)32-12-16-44-37(24-32)35-25-34(48-17-2-1-3-18-48)10-11-36(35)46-39(51)31-8-4-7-30(22-31)27-47-19-13-28(14-20-47)15-21-49/h4-12,16,22-25,28,49H,1-3,13-15,17-21,26-27H2,(H,45,50)(H,46,51)
InChIKeyIDGAXKCBFXAEJJ-UHFFFAOYSA-N
XLogP7.53
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66588084) is 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CN3CCC(CCO)CC3)c2)c1.
What is the InChIKey of 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is IDGAXKCBFXAEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N5O3/c41-40(42,43)33-9-5-6-29(23-33)26-45-38(50)32-12-16-44-37(24-32)35-25-34(48-17-2-1-3-18-48)10-11-36(35)46-39(51)31-8-4-7-30(22-31)27-47-19-13-28(14-20-47)15-21-49/h4-12,16,22-25,28,49H,1-3,13-15,17-21,26-27H2,(H,45,50)(H,46,51).
What are the key properties of 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 699.82 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).