N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide

C31H46FNO — CID 155752683

IUPACN-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
SMILESCCCCC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4ccc(F)cc4)CCCC32)C1
InChIInChI=1S/C31H46FNO/c1-3-4-6-21-9-15-26-23(19-21)12-16-28-27(26)17-18-31(2)24(7-5-8-29(28)31)20-33-30(34)22-10-13-25(32)14-11-22/h10-11,13-14,21,23-24,26-29H,3-9,12,15-20H2,1-2H3,(H,33,34)
InChIKeyAYSPDIWVEBWDRC-UHFFFAOYSA-N
MW467.71 g/mol
LogP8.02
Rot. Bonds6

About N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide

N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide (PubChem CID 155752683) has the molecular formula C31H46FNO and a molecular weight of 467.71 g/mol. Its IUPAC name is N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
PubChem CID155752683
Molecular FormulaC31H46FNO
Molecular Weight467.71 g/mol
Exact Mass467.36
IUPAC NameN-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide
SMILESCCCCC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4ccc(F)cc4)CCCC32)C1
InChIInChI=1S/C31H46FNO/c1-3-4-6-21-9-15-26-23(19-21)12-16-28-27(26)17-18-31(2)24(7-5-8-29(28)31)20-33-30(34)22-10-13-25(32)14-11-22/h10-11,13-14,21,23-24,26-29H,3-9,12,15-20H2,1-2H3,(H,33,34)
InChIKeyAYSPDIWVEBWDRC-UHFFFAOYSA-N
XLogP8.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.71
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[[(3S,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 174138031
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
CID 155752715
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
CID 155438551
N-[[(1S,4aS,4bR,6aR,8S,10aS,10bR,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-phosphanylbenzamide
CID 170121894
N-[[(1S,4bR,8S,10aS,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 155445577
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-2-fluorobenzamide
CID 155438568
ethane;(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145443019
2-(12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)propan-1-ol
CID 155752619
N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide
CID 170122767
N-[(1R)-1-[(1S,4bR,6aR,8S,10aS,12aS)-8-(ethoxymethyl)-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethyl]-2,4-difluorobenzamide
CID 163910761
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461

Frequently Asked Questions

What is the IUPAC name of N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide?
The IUPAC name of N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide (CID 155752683) is N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide?
The canonical SMILES for N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide is CCCCC1CCC2C(CCC3C2CCC2(C)C(CNC(=O)c4ccc(F)cc4)CCCC32)C1.
What is the InChIKey of N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide?
The InChIKey is AYSPDIWVEBWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FNO/c1-3-4-6-21-9-15-26-23(19-21)12-16-28-27(26)17-18-31(2)24(7-5-8-29(28)31)20-33-30(34)22-10-13-25(32)14-11-22/h10-11,13-14,21,23-24,26-29H,3-9,12,15-20H2,1-2H3,(H,33,34).
What are the key properties of N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide?
N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide has a molecular weight of 467.71 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-butyl-12a-methyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 155752683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).