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

C27H27F3N4O3 — CID 42643902

IUPACN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C#N)cc(C(F)(F)F)c4)C3)cc21
InChIInChI=1S/C27H27F3N4O3/c1-33-22-11-18(4-5-23(22)37-25(33)36)15-34-7-6-26(16-34,12-17-2-3-17)24(35)32-14-20-8-19(13-31)9-21(10-20)27(28,29)30/h4-5,8-11,17H,2-3,6-7,12,14-16H2,1H3,(H,32,35)
InChIKeyIFZVUOPAFIPPBP-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.33
Rot. Bonds7

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

N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 42643902) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID42643902
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC NameN-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCn1c(=O)oc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C#N)cc(C(F)(F)F)c4)C3)cc21
InChIInChI=1S/C27H27F3N4O3/c1-33-22-11-18(4-5-23(22)37-25(33)36)15-34-7-6-26(16-34,12-17-2-3-17)24(35)32-14-20-8-19(13-31)9-21(10-20)27(28,29)30/h4-5,8-11,17H,2-3,6-7,12,14-16H2,1H3,(H,32,35)
InChIKeyIFZVUOPAFIPPBP-UHFFFAOYSA-N
XLogP4.33
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide (CID 42643902) is N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide is Cn1c(=O)oc2ccc(CN3CCC(CC4CC4)(C(=O)NCc4cc(C#N)cc(C(F)(F)F)c4)C3)cc21.
What is the InChIKey of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IFZVUOPAFIPPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-33-22-11-18(4-5-23(22)37-25(33)36)15-34-7-6-26(16-34,12-17-2-3-17)24(35)32-14-20-8-19(13-31)9-21(10-20)27(28,29)30/h4-5,8-11,17H,2-3,6-7,12,14-16H2,1H3,(H,32,35).
What are the key properties of N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide?
N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).