ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide

C29H41FN2O — CID 165118473

IUPACethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
SMILESC/C=C(\CC)c1ccc(NC(=O)c2ccc(C3=CCNCC3)c(F)c2)cc1CC.CC.CC
InChIInChI=1S/C25H29FN2O.2C2H6/c1-4-17(5-2)22-10-8-21(15-18(22)6-3)28-25(29)20-7-9-23(24(26)16-20)19-11-13-27-14-12-19;2*1-2/h4,7-11,15-16,27H,5-6,12-14H2,1-3H3,(H,28,29);2*1-2H3/b17-4+;;
InChIKeyGTEZKWPKHAAYJS-KFZHMZRQSA-N
MW452.66 g/mol
LogP7.88
Rot. Bonds6

About ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide

ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide (PubChem CID 165118473) has the molecular formula C29H41FN2O and a molecular weight of 452.66 g/mol. Its IUPAC name is ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide.

Molecular Properties

Compound Nameethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
PubChem CID165118473
Molecular FormulaC29H41FN2O
Molecular Weight452.66 g/mol
Exact Mass452.32
IUPAC Nameethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
SMILESC/C=C(\CC)c1ccc(NC(=O)c2ccc(C3=CCNCC3)c(F)c2)cc1CC.CC.CC
InChIInChI=1S/C25H29FN2O.2C2H6/c1-4-17(5-2)22-10-8-21(15-18(22)6-3)28-25(29)20-7-9-23(24(26)16-20)19-11-13-27-14-12-19;2*1-2/h4,7-11,15-16,27H,5-6,12-14H2,1-3H3,(H,28,29);2*1-2H3/b17-4+;;
InChIKeyGTEZKWPKHAAYJS-KFZHMZRQSA-N
XLogP7.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118474
3-fluoro-N-[6-[(E)-pent-2-en-3-yl]pyridazin-3-yl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118912
3-fluoro-N-[5-[(E)-pent-2-en-3-yl]pyrazin-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118995
N-[4-(aminomethyl)phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118667
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[4-(1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethoxy)phenyl]benzamide
CID 165118845
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]benzamide
CID 165119006
3-fluoro-N-[3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;(Z,3E)-3-hydrazinylideneprop-1-en-1-amine
CID 165118361
tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate
CID 167190429
N-[3-chloro-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118518
N-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769556
tert-butyl N-[[4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 165118105
N-[3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 165118046

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide?
The IUPAC name of ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide (CID 165118473) is ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide.
What is the SMILES notation for ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide?
The canonical SMILES for ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide is C/C=C(\CC)c1ccc(NC(=O)c2ccc(C3=CCNCC3)c(F)c2)cc1CC.CC.CC.
What is the InChIKey of ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide?
The InChIKey is GTEZKWPKHAAYJS-KFZHMZRQSA-N. The full InChI is InChI=1S/C25H29FN2O.2C2H6/c1-4-17(5-2)22-10-8-21(15-18(22)6-3)28-25(29)20-7-9-23(24(26)16-20)19-11-13-27-14-12-19;2*1-2/h4,7-11,15-16,27H,5-6,12-14H2,1-3H3,(H,28,29);2*1-2H3/b17-4+;;.
What are the key properties of ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide?
ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide has a molecular weight of 452.66 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide is sourced from PubChem (CID 165118473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).