1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea

C31H39F2N5O3 — CID 90458509

About 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea

1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea (PubChem CID 90458509) has the molecular formula C31H39F2N5O3 and a molecular weight of 567.68 g/mol. Its IUPAC name is 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea
• PubChem CID: 90458509
• Molecular Formula: C31H39F2N5O3
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea
• SMILES: CC(CO)NC(=O)N(CC1CCNC1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C31H39F2N5O3/c1-21(20-39)35-31(40)38(18-23-9-12-34-16-23)29(24-10-13-41-14-11-24)30-36-28(26-15-25(32)7-8-27(26)33)19-37(30)17-22-5-3-2-4-6-22/h2-8,15,19,21,23-24,29,34,39H,9-14,16-18,20H2,1H3,(H,35,40)/t21?,23?,29-/m1/s1
• InChIKey: VRBNDUSRLVISNC-KGFICCSSSA-N
• XLogP: 4.35
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea?

The IUPAC name of 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea (CID 90458509) is 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea.

What is the SMILES notation for 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea?

The canonical SMILES for 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea is CC(CO)NC(=O)N(CC1CCNC1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea?

The InChIKey is VRBNDUSRLVISNC-KGFICCSSSA-N. The full InChI is InChI=1S/C31H39F2N5O3/c1-21(20-39)35-31(40)38(18-23-9-12-34-16-23)29(24-10-13-41-14-11-24)30-36-28(26-15-25(32)7-8-27(26)33)19-37(30)17-22-5-3-2-4-6-22/h2-8,15,19,21,23-24,29,34,39H,9-14,16-18,20H2,1H3,(H,35,40)/t21?,23?,29-/m1/s1.

What are the key properties of 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea?

1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea has a molecular weight of 567.68 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-3-(1-hydroxypropan-2-yl)-1-(pyrrolidin-3-ylmethyl)urea is sourced from PubChem (CID 90458509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).