N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide

C30H30F3N5O3 — CID 57386921

IUPACN-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide
SMILESCC(C(=O)NCC1CCCO1)c1ccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C30H30F3N5O3/c1-19(28(39)34-16-25-6-3-13-41-25)20-7-9-21(10-8-20)22-11-12-27-26(14-22)36-18-38(27)24-5-2-4-23(15-24)37-29(40)35-17-30(31,32)33/h2,4-5,7-12,14-15,18-19,25H,3,6,13,16-17H2,1H3,(H,34,39)(H2,35,37,40)
InChIKeyOSQBJERFYGDDRO-UHFFFAOYSA-N
MW565.60 g/mol
LogP5.78
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide

N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide (PubChem CID 57386921) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide
PubChem CID57386921
Molecular FormulaC30H30F3N5O3
Molecular Weight565.60 g/mol
Exact Mass565.23
IUPAC NameN-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide
SMILESCC(C(=O)NCC1CCCO1)c1ccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C30H30F3N5O3/c1-19(28(39)34-16-25-6-3-13-41-25)20-7-9-21(10-8-20)22-11-12-27-26(14-22)36-18-38(27)24-5-2-4-23(15-24)37-29(40)35-17-30(31,32)33/h2,4-5,7-12,14-15,18-19,25H,3,6,13,16-17H2,1H3,(H,34,39)(H2,35,37,40)
InChIKeyOSQBJERFYGDDRO-UHFFFAOYSA-N
XLogP5.78
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide (CID 57386921) is N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide is CC(C(=O)NCC1CCCO1)c1ccc(-c2ccc3c(c2)ncn3-c2cccc(NC(=O)NCC(F)(F)F)c2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide?
The InChIKey is OSQBJERFYGDDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-19(28(39)34-16-25-6-3-13-41-25)20-7-9-21(10-8-20)22-11-12-27-26(14-22)36-18-38(27)24-5-2-4-23(15-24)37-29(40)35-17-30(31,32)33/h2,4-5,7-12,14-15,18-19,25H,3,6,13,16-17H2,1H3,(H,34,39)(H2,35,37,40).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide?
N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide has a molecular weight of 565.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[4-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]phenyl]propanamide is sourced from PubChem (CID 57386921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).