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

C31H45F2NO2 — CID 163910761

IUPACN-[(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
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC[C@@H]4[C@@H](C)NC(=O)c4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H45F2NO2/c1-4-36-18-20-8-11-23-21(16-20)9-12-25-24(23)14-15-31(3)27(6-5-7-28(25)31)19(2)34-30(35)26-13-10-22(32)17-29(26)33/h10,13,17,19-21,23-25,27-28H,4-9,11-12,14-16,18H2,1-3H3,(H,34,35)/t19-,20+,21-,23+,24?,25-,27-,28?,31-/m1/s1
InChIKeyQRWPKPRZDOVQQQ-DQYYDQBSSA-N
MW501.70 g/mol
LogP7.39
Rot. Bonds6

About 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

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 (PubChem CID 163910761) has the molecular formula C31H45F2NO2 and a molecular weight of 501.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163910761
Molecular FormulaC31H45F2NO2
Molecular Weight501.70 g/mol
Exact Mass501.34
IUPAC NameN-[(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
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC[C@@H]4[C@@H](C)NC(=O)c4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C31H45F2NO2/c1-4-36-18-20-8-11-23-21(16-20)9-12-25-24(23)14-15-31(3)27(6-5-7-28(25)31)19(2)34-30(35)26-13-10-22(32)17-29(26)33/h10,13,17,19-21,23-25,27-28H,4-9,11-12,14-16,18H2,1-3H3,(H,34,35)/t19-,20+,21-,23+,24?,25-,27-,28?,31-/m1/s1
InChIKeyQRWPKPRZDOVQQQ-DQYYDQBSSA-N
XLogP7.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CCC[C@@H]4[C@@H](C)NC(=O)c4ccc(F)cc4F)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is QRWPKPRZDOVQQQ-DQYYDQBSSA-N. The full InChI is InChI=1S/C31H45F2NO2/c1-4-36-18-20-8-11-23-21(16-20)9-12-25-24(23)14-15-31(3)27(6-5-7-28(25)31)19(2)34-30(35)26-13-10-22(32)17-29(26)33/h10,13,17,19-21,23-25,27-28H,4-9,11-12,14-16,18H2,1-3H3,(H,34,35)/t19-,20+,21-,23+,24?,25-,27-,28?,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.70 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163910761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).