N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide

C21H16F9N3O — CID 87167163

IUPACN-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H16F9N3O/c1-11(34)31-9-12-2-4-13(5-3-12)15-8-18(10-32-15,21(28,29)30)14-6-16(19(22,23)24)33-17(7-14)20(25,26)27/h2-7H,8-10H2,1H3,(H,31,34)
InChIKeyFLOULISYVUAGKC-UHFFFAOYSA-N
MW497.36 g/mol
LogP5.45
Rot. Bonds4

About N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide

N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide (PubChem CID 87167163) has the molecular formula C21H16F9N3O and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
PubChem CID87167163
Molecular FormulaC21H16F9N3O
Molecular Weight497.36 g/mol
Exact Mass497.11
IUPAC NameN-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H16F9N3O/c1-11(34)31-9-12-2-4-13(5-3-12)15-8-18(10-32-15,21(28,29)30)14-6-16(19(22,23)24)33-17(7-14)20(25,26)27/h2-7H,8-10H2,1H3,(H,31,34)
InChIKeyFLOULISYVUAGKC-UHFFFAOYSA-N
XLogP5.45
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide (CID 87167163) is N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide?
The InChIKey is FLOULISYVUAGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9N3O/c1-11(34)31-9-12-2-4-13(5-3-12)15-8-18(10-32-15,21(28,29)30)14-6-16(19(22,23)24)33-17(7-14)20(25,26)27/h2-7H,8-10H2,1H3,(H,31,34).
What are the key properties of N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide?
N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide has a molecular weight of 497.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 87167163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).