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

C32H30F3N5O3 — CID 16665291

IUPAC2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C32H30F3N5O3/c1-21-29(31(42)38-24-8-10-28(11-9-24)43-20-25-7-3-4-12-36-25)18-26(19-37-21)39-30(41)22-15-23(32(33,34)35)17-27(16-22)40-13-5-2-6-14-40/h3-4,7-12,15-19H,2,5-6,13-14,20H2,1H3,(H,38,42)(H,39,41)
InChIKeyPVYOOJMRQOTPMY-UHFFFAOYSA-N
MW589.62 g/mol
LogP6.88
Rot. Bonds8

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

2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 16665291) has the molecular formula C32H30F3N5O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
PubChem CID16665291
Molecular FormulaC32H30F3N5O3
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C32H30F3N5O3/c1-21-29(31(42)38-24-8-10-28(11-9-24)43-20-25-7-3-4-12-36-25)18-26(19-37-21)39-30(41)22-15-23(32(33,34)35)17-27(16-22)40-13-5-2-6-14-40/h3-4,7-12,15-19H,2,5-6,13-14,20H2,1H3,(H,38,42)(H,39,41)
InChIKeyPVYOOJMRQOTPMY-UHFFFAOYSA-N
XLogP6.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide (CID 16665291) is 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cc(N3CCCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is PVYOOJMRQOTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O3/c1-21-29(31(42)38-24-8-10-28(11-9-24)43-20-25-7-3-4-12-36-25)18-26(19-37-21)39-30(41)22-15-23(32(33,34)35)17-27(16-22)40-13-5-2-6-14-40/h3-4,7-12,15-19H,2,5-6,13-14,20H2,1H3,(H,38,42)(H,39,41).
What are the key properties of 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-piperidin-1-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16665291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).