N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide

C34H43FN2O3 — CID 146292368

IUPACN-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide
SMILESO=C(CCCCN1CCCCC1)Nc1ccc(O[C@H]2C[C@]34CC3CCC4[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1F
InChIInChI=1S/C34H43FN2O3/c35-29-19-25(10-14-30(29)36-32(39)6-2-5-17-37-15-3-1-4-16-37)40-31-21-34-20-23(34)8-13-28(34)27-11-7-22-18-24(38)9-12-26(22)33(27)31/h9-10,12,14,18-19,23,27-28,31,33,38H,1-8,11,13,15-17,20-21H2,(H,36,39)/t23?,27-,28?,31-,33+,34+/m0/s1
InChIKeyDONIMHDGWMCHRN-STHKHATQSA-N
MW546.73 g/mol
LogP7.04
Rot. Bonds8

About N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide

N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide (PubChem CID 146292368) has the molecular formula C34H43FN2O3 and a molecular weight of 546.73 g/mol. Its IUPAC name is N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide
PubChem CID146292368
Molecular FormulaC34H43FN2O3
Molecular Weight546.73 g/mol
Exact Mass546.33
IUPAC NameN-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide
SMILESO=C(CCCCN1CCCCC1)Nc1ccc(O[C@H]2C[C@]34CC3CCC4[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1F
InChIInChI=1S/C34H43FN2O3/c35-29-19-25(10-14-30(29)36-32(39)6-2-5-17-37-15-3-1-4-16-37)40-31-21-34-20-23(34)8-13-28(34)27-11-7-22-18-24(38)9-12-26(22)33(27)31/h9-10,12,14,18-19,23,27-28,31,33,38H,1-8,11,13,15-17,20-21H2,(H,36,39)/t23?,27-,28?,31-,33+,34+/m0/s1
InChIKeyDONIMHDGWMCHRN-STHKHATQSA-N
XLogP7.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide with MolForge

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Related Compounds

N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-5-piperidin-1-ylpentanamide
CID 121371624
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-4-piperidin-1-ylbutanamide
CID 121371633
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-4-morpholin-4-ylbutanamide
CID 132169020
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-3-morpholin-4-ylpropanamide
CID 132169085
3-(dimethylamino)-N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]propanamide
CID 132169086
3-(dimethylamino)-N-[4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]propanamide
CID 132169087
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-4-piperidin-1-ylbutanamide
CID 132169139
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 132169178
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-5-morpholin-4-ylpentanamide
CID 132169264
4-(dimethylamino)-N-[4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]butanamide
CID 132169266
N-[4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-(trifluoromethyl)phenyl]-5-piperidin-1-ylpentanamide
CID 132169293
N-[2-fluoro-4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-2-piperidin-1-ylacetamide
CID 132169387

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide?
The IUPAC name of N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide (CID 146292368) is N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide.
What is the SMILES notation for N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide?
The canonical SMILES for N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide is O=C(CCCCN1CCCCC1)Nc1ccc(O[C@H]2C[C@]34CC3CCC4[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1F.
What is the InChIKey of N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide?
The InChIKey is DONIMHDGWMCHRN-STHKHATQSA-N. The full InChI is InChI=1S/C34H43FN2O3/c35-29-19-25(10-14-30(29)36-32(39)6-2-5-17-37-15-3-1-4-16-37)40-31-21-34-20-23(34)8-13-28(34)27-11-7-22-18-24(38)9-12-26(22)33(27)31/h9-10,12,14,18-19,23,27-28,31,33,38H,1-8,11,13,15-17,20-21H2,(H,36,39)/t23?,27-,28?,31-,33+,34+/m0/s1.
What are the key properties of N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide?
N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide has a molecular weight of 546.73 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[[(1S,7R,9S,10S)-14-hydroxy-9-pentacyclo[8.8.0.02,7.05,7.011,16]octadeca-11(16),12,14-trienyl]oxy]phenyl]-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 146292368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).