N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide

C29H31F3N6O3 — CID 58826486

IUPACN-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)ccn1
InChIInChI=1S/C29H31F3N6O3/c1-18-7-8-19(15-22(18)36-28(41)37(3)21-11-12-34-24(17-21)27(40)33-2)26(39)35-23-16-20(29(30,31)32)9-10-25(23)38-13-5-4-6-14-38/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,33,40)(H,35,39)(H,36,41)
InChIKeyCTAWXZOJXMHFPP-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.68
Rot. Bonds6

About N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide

N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide (PubChem CID 58826486) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide
PubChem CID58826486
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)ccn1
InChIInChI=1S/C29H31F3N6O3/c1-18-7-8-19(15-22(18)36-28(41)37(3)21-11-12-34-24(17-21)27(40)33-2)26(39)35-23-16-20(29(30,31)32)9-10-25(23)38-13-5-4-6-14-38/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,33,40)(H,35,39)(H,36,41)
InChIKeyCTAWXZOJXMHFPP-UHFFFAOYSA-N
XLogP5.68
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide (CID 58826486) is N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide is CNC(=O)c1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)ccn1.
What is the InChIKey of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?
The InChIKey is CTAWXZOJXMHFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18-7-8-19(15-22(18)36-28(41)37(3)21-11-12-34-24(17-21)27(40)33-2)26(39)35-23-16-20(29(30,31)32)9-10-25(23)38-13-5-4-6-14-38/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,33,40)(H,35,39)(H,36,41).
What are the key properties of N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide?
N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[methyl-[[2-methyl-5-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 58826486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).