N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

C31H25F7N2O4 — CID 4177386

IUPACN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F7N2O4/c1-2-11-39(29(43)20-12-22(30(33,34)35)14-23(13-20)31(36,37)38)17-27(41)40(15-19-7-9-24(32)10-8-19)16-21-18-44-26-6-4-3-5-25(26)28(21)42/h3-10,12-14,18H,2,11,15-17H2,1H3
InChIKeyDMIUATNWOKCCCD-UHFFFAOYSA-N
MW622.54 g/mol
LogP7.05
Rot. Bonds9

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

N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4177386) has the molecular formula C31H25F7N2O4 and a molecular weight of 622.54 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID4177386
Molecular FormulaC31H25F7N2O4
Molecular Weight622.54 g/mol
Exact Mass622.17
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H25F7N2O4/c1-2-11-39(29(43)20-12-22(30(33,34)35)14-23(13-20)31(36,37)38)17-27(41)40(15-19-7-9-24(32)10-8-19)16-21-18-44-26-6-4-3-5-25(26)28(21)42/h3-10,12-14,18H,2,11,15-17H2,1H3
InChIKeyDMIUATNWOKCCCD-UHFFFAOYSA-N
XLogP7.05
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 3575030
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-4-(trifluoromethyl)benzamide
CID 42785968
N-butyl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4004505
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-propylbenzamide
CID 4586587
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
CID 3902971
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-butyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5042010
4-ethyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5146064
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 3443500
3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3462556
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
CID 3970267
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 3687211

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (CID 4177386) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is DMIUATNWOKCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F7N2O4/c1-2-11-39(29(43)20-12-22(30(33,34)35)14-23(13-20)31(36,37)38)17-27(41)40(15-19-7-9-24(32)10-8-19)16-21-18-44-26-6-4-3-5-25(26)28(21)42/h3-10,12-14,18H,2,11,15-17H2,1H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 622.54 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4177386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).