(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide

C25H37F3N2O2S — CID 66940004

IUPAC(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide
SMILESCC(C)NCC(=O)C1[C@@H]2CC[C@H]1CC([C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C)C2
InChIInChI=1S/C25H37F3N2O2S/c1-14(2)29-13-23(31)24-15-6-7-16(24)9-18(8-15)22(30-33(32)25(3,4)5)11-17-10-20(27)21(28)12-19(17)26/h10,12,14-16,18,22,24,29-30H,6-9,11,13H2,1-5H3/t15-,16+,18?,22-,24?,33+/m1/s1
InChIKeyMFQDRMUCJPJGDC-BEAWVGLMSA-N
MW486.64 g/mol
LogP4.69
Rot. Bonds9

About (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide

(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide (PubChem CID 66940004) has the molecular formula C25H37F3N2O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide
PubChem CID66940004
Molecular FormulaC25H37F3N2O2S
Molecular Weight486.64 g/mol
Exact Mass486.25
IUPAC Name(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide
SMILESCC(C)NCC(=O)C1[C@@H]2CC[C@H]1CC([C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C)C2
InChIInChI=1S/C25H37F3N2O2S/c1-14(2)29-13-23(31)24-15-6-7-16(24)9-18(8-15)22(30-33(32)25(3,4)5)11-17-10-20(27)21(28)12-19(17)26/h10,12,14-16,18,22,24,29-30H,6-9,11,13H2,1-5H3/t15-,16+,18?,22-,24?,33+/m1/s1
InChIKeyMFQDRMUCJPJGDC-BEAWVGLMSA-N
XLogP4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide (CID 66940004) is (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide is CC(C)NCC(=O)C1[C@@H]2CC[C@H]1CC([C@@H](Cc1cc(F)c(F)cc1F)N[S@@](=O)C(C)(C)C)C2.
What is the InChIKey of (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide?
The InChIKey is MFQDRMUCJPJGDC-BEAWVGLMSA-N. The full InChI is InChI=1S/C25H37F3N2O2S/c1-14(2)29-13-23(31)24-15-6-7-16(24)9-18(8-15)22(30-33(32)25(3,4)5)11-17-10-20(27)21(28)12-19(17)26/h10,12,14-16,18,22,24,29-30H,6-9,11,13H2,1-5H3/t15-,16+,18?,22-,24?,33+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide?
(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide has a molecular weight of 486.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide is sourced from PubChem (CID 66940004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).