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

C37H37F3N6O3 — CID 66588059

IUPAC2-[2-[[3-(piperazine-1-carbonyl)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(C(=O)N3CCNCC3)c2)c1
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)29-9-4-6-25(20-29)24-43-34(47)27-12-13-42-33(22-27)31-23-30(45-16-2-1-3-17-45)10-11-32(31)44-35(48)26-7-5-8-28(21-26)36(49)46-18-14-41-15-19-46/h4-13,20-23,41H,1-3,14-19,24H2,(H,43,47)(H,44,48)
InChIKeyOBPNFVADAWEQGZ-UHFFFAOYSA-N
MW670.74 g/mol
LogP5.99
Rot. Bonds8

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

2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66588059) has the molecular formula C37H37F3N6O3 and a molecular weight of 670.74 g/mol. Its IUPAC name is 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66588059
Molecular FormulaC37H37F3N6O3
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name2-[2-[[3-(piperazine-1-carbonyl)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(C(=O)N3CCNCC3)c2)c1
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)29-9-4-6-25(20-29)24-43-34(47)27-12-13-42-33(22-27)31-23-30(45-16-2-1-3-17-45)10-11-32(31)44-35(48)26-7-5-8-28(21-26)36(49)46-18-14-41-15-19-46/h4-13,20-23,41H,1-3,14-19,24H2,(H,43,47)(H,44,48)
InChIKeyOBPNFVADAWEQGZ-UHFFFAOYSA-N
XLogP5.99
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66588059) is 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-(piperazine-1-carbonyl)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(C(=O)N3CCNCC3)c2)c1.
What is the InChIKey of 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is OBPNFVADAWEQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O3/c38-37(39,40)29-9-4-6-25(20-29)24-43-34(47)27-12-13-42-33(22-27)31-23-30(45-16-2-1-3-17-45)10-11-32(31)44-35(48)26-7-5-8-28(21-26)36(49)46-18-14-41-15-19-46/h4-13,20-23,41H,1-3,14-19,24H2,(H,43,47)(H,44,48).
What are the key properties of 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 670.74 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(piperazine-1-carbonyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66588059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).