4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide

C29H32FN3O5 — CID 171683745

IUPAC4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)c4cc(F)cn4C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C29H32FN3O5/c1-32-18-22(30)17-24(32)29(35)31-23-9-5-19(6-10-23)20-13-15-33(16-14-20)26(34)12-8-21-7-11-25(36-2)28(38-4)27(21)37-3/h5-12,17-18,20H,13-16H2,1-4H3,(H,31,35)/b12-8+
InChIKeyMYGRZCKGBIMHFL-XYOKQWHBSA-N
MW521.59 g/mol
LogP4.86
Rot. Bonds8

About 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide

4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide (PubChem CID 171683745) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide
PubChem CID171683745
Molecular FormulaC29H32FN3O5
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)c4cc(F)cn4C)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C29H32FN3O5/c1-32-18-22(30)17-24(32)29(35)31-23-9-5-19(6-10-23)20-13-15-33(16-14-20)26(34)12-8-21-7-11-25(36-2)28(38-4)27(21)37-3/h5-12,17-18,20H,13-16H2,1-4H3,(H,31,35)/b12-8+
InChIKeyMYGRZCKGBIMHFL-XYOKQWHBSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]cyclopentane-1-carboxamide
CID 171682929
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
N-[4-(dimethylamino)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3794891
N-[4-[1-(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-4-yl]phenyl]-3,5-dimethoxy-4-methylbenzamide
CID 171681380
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
N-(4-iodophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 3285237
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
2,4-difluoro-3,5-dimethoxy-N-[4-[1-(quinoxaline-2-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171698533
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126415125
(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide
CID 171683981
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide?
The IUPAC name of 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide (CID 171683745) is 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide is COc1ccc(/C=C/C(=O)N2CCC(c3ccc(NC(=O)c4cc(F)cn4C)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide?
The InChIKey is MYGRZCKGBIMHFL-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-32-18-22(30)17-24(32)29(35)31-23-9-5-19(6-10-23)20-13-15-33(16-14-20)26(34)12-8-21-7-11-25(36-2)28(38-4)27(21)37-3/h5-12,17-18,20H,13-16H2,1-4H3,(H,31,35)/b12-8+.
What are the key properties of 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide?
4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-N-[4-[1-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 171683745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).