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

C37H39F3N6O2 — CID 66588097

IUPAC2-[2-[[3-(piperazin-1-ylmethyl)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(CN3CCNCC3)c2)c1
InChIInChI=1S/C37H39F3N6O2/c38-37(39,40)30-9-5-6-26(21-30)24-43-35(47)29-12-13-42-34(22-29)32-23-31(46-16-2-1-3-17-46)10-11-33(32)44-36(48)28-8-4-7-27(20-28)25-45-18-14-41-15-19-45/h4-13,20-23,41H,1-3,14-19,24-25H2,(H,43,47)(H,44,48)
InChIKeyYOGQTHLJRRCMRW-UHFFFAOYSA-N
MW656.75 g/mol
LogP6.35
Rot. Bonds9

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

2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66588097) has the molecular formula C37H39F3N6O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66588097
Molecular FormulaC37H39F3N6O2
Molecular Weight656.75 g/mol
Exact Mass656.31
IUPAC Name2-[2-[[3-(piperazin-1-ylmethyl)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(CN3CCNCC3)c2)c1
InChIInChI=1S/C37H39F3N6O2/c38-37(39,40)30-9-5-6-26(21-30)24-43-35(47)29-12-13-42-34(22-29)32-23-31(46-16-2-1-3-17-46)10-11-33(32)44-36(48)28-8-4-7-27(20-28)25-45-18-14-41-15-19-45/h4-13,20-23,41H,1-3,14-19,24-25H2,(H,43,47)(H,44,48)
InChIKeyYOGQTHLJRRCMRW-UHFFFAOYSA-N
XLogP6.35
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66588097) is 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-(piperazin-1-ylmethyl)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(CN3CCNCC3)c2)c1.
What is the InChIKey of 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is YOGQTHLJRRCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O2/c38-37(39,40)30-9-5-6-26(21-30)24-43-35(47)29-12-13-42-34(22-29)32-23-31(46-16-2-1-3-17-46)10-11-33(32)44-36(48)28-8-4-7-27(20-28)25-45-18-14-41-15-19-45/h4-13,20-23,41H,1-3,14-19,24-25H2,(H,43,47)(H,44,48).
What are the key properties of 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 656.75 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66588097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).