N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide

C26H25F6N3O3 — CID 42645313

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 42645313) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 42645313
• Molecular Formula: C26H25F6N3O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3oc(=O)[nH]c3c2)C1
• InChI: InChI=1S/C26H25F6N3O3/c27-25(28,29)18-7-17(8-19(10-18)26(30,31)32)12-33-22(36)24(11-15-1-2-15)5-6-35(14-24)13-16-3-4-21-20(9-16)34-23(37)38-21/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,33,36)(H,34,37)
• InChIKey: MVRFVOGBPQXQDL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide (CID 42645313) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3oc(=O)[nH]c3c2)C1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is MVRFVOGBPQXQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O3/c27-25(28,29)18-7-17(8-19(10-18)26(30,31)32)12-33-22(36)24(11-15-1-2-15)5-6-35(14-24)13-16-3-4-21-20(9-16)34-23(37)38-21/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,33,36)(H,34,37).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 541.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42645313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).