(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

C28H23F5N4O — CID 146318365

IUPAC(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C28H23F5N4O/c1-14(26-19-8-18(9-20(19)26)37-13-35-23-10-21(29)22(30)11-24(23)37)27(38)36-17-5-2-15(3-6-17)16-4-7-25(34-12-16)28(31,32)33/h2-7,10-14,18-20,26H,8-9H2,1H3,(H,36,38)/t14-,18?,19-,20+,26?/m0/s1
InChIKeyBWMSRLHAXQGTJJ-FOCYROEFSA-N
MW526.51 g/mol
LogP6.87
Rot. Bonds5

About (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (PubChem CID 146318365) has the molecular formula C28H23F5N4O and a molecular weight of 526.51 g/mol. Its IUPAC name is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
PubChem CID146318365
Molecular FormulaC28H23F5N4O
Molecular Weight526.51 g/mol
Exact Mass526.18
IUPAC Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12
InChIInChI=1S/C28H23F5N4O/c1-14(26-19-8-18(9-20(19)26)37-13-35-23-10-21(29)22(30)11-24(23)37)27(38)36-17-5-2-15(3-6-17)16-4-7-25(34-12-16)28(31,32)33/h2-7,10-14,18-20,26H,8-9H2,1H3,(H,36,38)/t14-,18?,19-,20+,26?/m0/s1
InChIKeyBWMSRLHAXQGTJJ-FOCYROEFSA-N
XLogP6.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide (CID 146318365) is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is C[C@H](C(=O)Nc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12.
What is the InChIKey of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
The InChIKey is BWMSRLHAXQGTJJ-FOCYROEFSA-N. The full InChI is InChI=1S/C28H23F5N4O/c1-14(26-19-8-18(9-20(19)26)37-13-35-23-10-21(29)22(30)11-24(23)37)27(38)36-17-5-2-15(3-6-17)16-4-7-25(34-12-16)28(31,32)33/h2-7,10-14,18-20,26H,8-9H2,1H3,(H,36,38)/t14-,18?,19-,20+,26?/m0/s1.
What are the key properties of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide?
(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide has a molecular weight of 526.51 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 146318365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).