N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

C32H33FN2O5 — CID 3303526

IUPACN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C32H33FN2O5/c1-4-22(2)35(30(36)17-23-11-15-27(39-3)16-12-23)20-31(37)34(18-24-9-13-26(33)14-10-24)19-25-21-40-29-8-6-5-7-28(29)32(25)38/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeySSTXDHACYSJNQM-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.34
Rot. Bonds11

About N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 3303526) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID3303526
Molecular FormulaC32H33FN2O5
Molecular Weight544.62 g/mol
Exact Mass544.24
IUPAC NameN-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
SMILESCCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C32H33FN2O5/c1-4-22(2)35(30(36)17-23-11-15-27(39-3)16-12-23)20-31(37)34(18-24-9-13-26(33)14-10-24)19-25-21-40-29-8-6-5-7-28(29)32(25)38/h5-16,21-22H,4,17-20H2,1-3H3
InChIKeySSTXDHACYSJNQM-UHFFFAOYSA-N
XLogP5.34
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
CID 99794612
(6Z)-1-benzoyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746512
3-[(4-benzylpiperazin-1-yl)methyl]-4H-chromen-4-one
CID 785789
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid ethyl-(2-methoxy-benzyl)-amide
CID 10433381
2-Methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-methoxy-benzyl)-methyl-amide
CID 10476776
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-methoxy-benzyl)-methyl-amide
CID 11743207
1-[(3S)-4-(3,5-ditert-butyl-4-methoxybenzoyl)-3-methylpiperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 68171468
(6S)-1,6-dibenzyl-4-(4-propan-2-yloxybenzoyl)piperazin-2-one
CID 122600547
(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600743
(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600840
(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600885
[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 156010308

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (CID 3303526) is N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is CCC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is SSTXDHACYSJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-4-22(2)35(30(36)17-23-11-15-27(39-3)16-12-23)20-31(37)34(18-24-9-13-26(33)14-10-24)19-25-21-40-29-8-6-5-7-28(29)32(25)38/h5-16,21-22H,4,17-20H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 544.62 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3303526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).