4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide

C29H25F3N6O2 — CID 25172670

IUPAC4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)24-7-10-34-28(37-24)38-11-8-17(9-12-38)16-35-26(39)20-3-5-21(6-4-20)27-36-23-14-18(15-33)13-22(19-1-2-19)25(23)40-27/h3-7,10,13-14,17,19H,1-2,8-9,11-12,16H2,(H,35,39)
InChIKeyOKUZDRLKDFUPKP-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.70
Rot. Bonds6

About 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 25172670) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
PubChem CID25172670
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)24-7-10-34-28(37-24)38-11-8-17(9-12-38)16-35-26(39)20-3-5-21(6-4-20)27-36-23-14-18(15-33)13-22(19-1-2-19)25(23)40-27/h3-7,10,13-14,17,19H,1-2,8-9,11-12,16H2,(H,35,39)
InChIKeyOKUZDRLKDFUPKP-UHFFFAOYSA-N
XLogP5.70
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide (CID 25172670) is 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is N#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5nccc(C(F)(F)F)n5)CC4)cc3)nc2c1.
What is the InChIKey of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is OKUZDRLKDFUPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c30-29(31,32)24-7-10-34-28(37-24)38-11-8-17(9-12-38)16-35-26(39)20-3-5-21(6-4-20)27-36-23-14-18(15-33)13-22(19-1-2-19)25(23)40-27/h3-7,10,13-14,17,19H,1-2,8-9,11-12,16H2,(H,35,39).
What are the key properties of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 546.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25172670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).