4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide

About 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide

4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 67319659) has the molecular formula C24H33F2N5O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name	4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID	67319659
Molecular Formula	C24H33F2N5O4
Molecular Weight	493.56 g/mol
Exact Mass	493.25
IUPAC Name	4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILES	Cc1cc(OCCCC2CCN(c3nc(C(F)F)no3)CC2)ccc1C(=O)N[C@H]1CN[C@H](CO)C1
InChI	InChI=1S/C24H33F2N5O4/c1-15-11-19(4-5-20(15)23(33)28-17-12-18(14-32)27-13-17)34-10-2-3-16-6-8-31(9-7-16)24-29-22(21(25)26)30-35-24/h4-5,11,16-18,21,27,32H,2-3,6-10,12-14H2,1H3,(H,28,33)/t17-,18+/m1/s1
InChIKey	VUNXLBCBNUSOLX-MSOLQXFVSA-N
XLogP	2.84
TPSA	112.75 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide?

The IUPAC name of 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 67319659) is 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide?

The canonical SMILES for 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3nc(C(F)F)no3)CC2)ccc1C(=O)N[C@H]1CN[C@H](CO)C1.

What is the InChIKey of 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide?

The InChIKey is VUNXLBCBNUSOLX-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H33F2N5O4/c1-15-11-19(4-5-20(15)23(33)28-17-12-18(14-32)27-13-17)34-10-2-3-16-6-8-31(9-7-16)24-29-22(21(25)26)30-35-24/h4-5,11,16-18,21,27,32H,2-3,6-10,12-14H2,1H3,(H,28,33)/t17-,18+/m1/s1.

What are the key properties of 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide?

4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 493.56 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-N-[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 67319659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).