N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide

C29H30F7N3O2 — CID 87608044

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCN1C=C2C(=C(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)C=CC2F)C(=O)C1
InChIInChI=1S/C29H30F7N3O2/c1-38-14-22-23(30)5-4-19(25(22)24(40)15-38)13-39(26(41)27(6-7-37-16-27)11-17-2-3-17)12-18-8-20(28(31,32)33)10-21(9-18)29(34,35)36/h4-5,8-10,14,17,23,37H,2-3,6-7,11-13,15-16H2,1H3
InChIKeyVYEQLXQGCNUWLB-UHFFFAOYSA-N
MW585.56 g/mol
LogP5.44
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 87608044) has the molecular formula C29H30F7N3O2 and a molecular weight of 585.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID87608044
Molecular FormulaC29H30F7N3O2
Molecular Weight585.56 g/mol
Exact Mass585.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide
SMILESCN1C=C2C(=C(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)C=CC2F)C(=O)C1
InChIInChI=1S/C29H30F7N3O2/c1-38-14-22-23(30)5-4-19(25(22)24(40)15-38)13-39(26(41)27(6-7-37-16-27)11-17-2-3-17)12-18-8-20(28(31,32)33)10-21(9-18)29(34,35)36/h4-5,8-10,14,17,23,37H,2-3,6-7,11-13,15-16H2,1H3
InChIKeyVYEQLXQGCNUWLB-UHFFFAOYSA-N
XLogP5.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide (CID 87608044) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide is CN1C=C2C(=C(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNC3)C=CC2F)C(=O)C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is VYEQLXQGCNUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7N3O2/c1-38-14-22-23(30)5-4-19(25(22)24(40)15-38)13-39(26(41)27(6-7-37-16-27)11-17-2-3-17)12-18-8-20(28(31,32)33)10-21(9-18)29(34,35)36/h4-5,8-10,14,17,23,37H,2-3,6-7,11-13,15-16H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethyl)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 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)-N-[(8-fluoro-2-methyl-4-oxo-3,8-dihydroisoquinolin-5-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87608044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).