N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide

C34H32F6N2O4 — CID 3307462

IUPACN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2c1
InChIInChI=1S/C34H32F6N2O4/c1-21(2)11-12-41(32(45)24-14-26(33(35,36)37)16-27(15-24)34(38,39)40)19-30(43)42(17-23-7-5-4-6-8-23)18-25-20-46-29-10-9-22(3)13-28(29)31(25)44/h4-10,13-16,20-21H,11-12,17-19H2,1-3H3
InChIKeyGQUNHWNXGMECRR-UHFFFAOYSA-N
MW646.63 g/mol
LogP7.86
Rot. Bonds10

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3307462) has the molecular formula C34H32F6N2O4 and a molecular weight of 646.63 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID3307462
Molecular FormulaC34H32F6N2O4
Molecular Weight646.63 g/mol
Exact Mass646.23
IUPAC NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2c1
InChIInChI=1S/C34H32F6N2O4/c1-21(2)11-12-41(32(45)24-14-26(33(35,36)37)16-27(15-24)34(38,39)40)19-30(43)42(17-23-7-5-4-6-8-23)18-25-20-46-29-10-9-22(3)13-28(29)31(25)44/h4-10,13-16,20-21H,11-12,17-19H2,1-3H3
InChIKeyGQUNHWNXGMECRR-UHFFFAOYSA-N
XLogP7.86
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide (CID 3307462) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2c1.
What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GQUNHWNXGMECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N2O4/c1-21(2)11-12-41(32(45)24-14-26(33(35,36)37)16-27(15-24)34(38,39)40)19-30(43)42(17-23-7-5-4-6-8-23)18-25-20-46-29-10-9-22(3)13-28(29)31(25)44/h4-10,13-16,20-21H,11-12,17-19H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide?
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 646.63 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3307462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).