4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide

C31H34F5N3O5S — CID 146297995

IUPAC4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
SMILESCCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cc1
InChIInChI=1S/C31H34F5N3O5S/c1-3-30(32,33)44-19-25-15-22(20-5-9-23(10-6-20)31(34,35)36)17-39(25)24-11-7-21(8-12-24)29(41)38-28(18-40)27-14-13-26(16-37-27)45(42,43)4-2/h5-14,16,22,25,28,40H,3-4,15,17-19H2,1-2H3,(H,38,41)/t22?,25-,28-/m0/s1
InChIKeyLFUYKNBQVWRPQA-HJQNKWTJSA-N
MW655.69 g/mol
LogP5.74
Rot. Bonds12

About 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide

4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide (PubChem CID 146297995) has the molecular formula C31H34F5N3O5S and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
PubChem CID146297995
Molecular FormulaC31H34F5N3O5S
Molecular Weight655.69 g/mol
Exact Mass655.21
IUPAC Name4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
SMILESCCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cc1
InChIInChI=1S/C31H34F5N3O5S/c1-3-30(32,33)44-19-25-15-22(20-5-9-23(10-6-20)31(34,35)36)17-39(25)24-11-7-21(8-12-24)29(41)38-28(18-40)27-14-13-26(16-37-27)45(42,43)4-2/h5-14,16,22,25,28,40H,3-4,15,17-19H2,1-2H3,(H,38,41)/t22?,25-,28-/m0/s1
InChIKeyLFUYKNBQVWRPQA-HJQNKWTJSA-N
XLogP5.74
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide (CID 146297995) is 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide is CCC(F)(F)OC[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)N[C@@H](CO)c2ccc(S(=O)(=O)CC)cn2)cc1.
What is the InChIKey of 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?
The InChIKey is LFUYKNBQVWRPQA-HJQNKWTJSA-N. The full InChI is InChI=1S/C31H34F5N3O5S/c1-3-30(32,33)44-19-25-15-22(20-5-9-23(10-6-20)31(34,35)36)17-39(25)24-11-7-21(8-12-24)29(41)38-28(18-40)27-14-13-26(16-37-27)45(42,43)4-2/h5-14,16,22,25,28,40H,3-4,15,17-19H2,1-2H3,(H,38,41)/t22?,25-,28-/m0/s1.
What are the key properties of 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide?
4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide has a molecular weight of 655.69 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1,1-difluoropropoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 146297995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).