N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

C22H22F3N3O2 — CID 78864814

IUPACN,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H22F3N3O2/c1-15-12-19(16(2)28(15)14-18-9-6-7-11-26-18)21(29)27(3)13-17-8-4-5-10-20(17)30-22(23,24)25/h4-12H,13-14H2,1-3H3
InChIKeyQPAVIDXKLSVDPN-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.72
Rot. Bonds6

About N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 78864814) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID78864814
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c(C)n1Cc1ccccn1
InChIInChI=1S/C22H22F3N3O2/c1-15-12-19(16(2)28(15)14-18-9-6-7-11-26-18)21(29)27(3)13-17-8-4-5-10-20(17)30-22(23,24)25/h4-12H,13-14H2,1-3H3
InChIKeyQPAVIDXKLSVDPN-UHFFFAOYSA-N
XLogP4.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (CID 78864814) is N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)Cc2ccccc2OC(F)(F)F)c(C)n1Cc1ccccn1.
What is the InChIKey of N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is QPAVIDXKLSVDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-12-19(16(2)28(15)14-18-9-6-7-11-26-18)21(29)27(3)13-17-8-4-5-10-20(17)30-22(23,24)25/h4-12H,13-14H2,1-3H3.
What are the key properties of N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-1-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 78864814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).