1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C29H28F5N5O2 — CID 154964375

IUPAC1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCN1c1ccc(F)c(F)c1)n2[C@@H]1CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C29H28F5N5O2/c1-16-27(17(2)41-36-16)18-5-8-24-23(12-18)35-28(25-4-3-10-38(25)19-6-7-21(30)22(31)13-19)39(24)20-9-11-37(15-20)26(40)14-29(32,33)34/h5-8,12-13,20,25H,3-4,9-11,14-15H2,1-2H3/t20-,25+/m1/s1
InChIKeyWCNBVOKERJKECD-NLFFAJNJSA-N
MW573.57 g/mol
LogP6.65
Rot. Bonds5

About 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 154964375) has the molecular formula C29H28F5N5O2 and a molecular weight of 573.57 g/mol. Its IUPAC name is 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID154964375
Molecular FormulaC29H28F5N5O2
Molecular Weight573.57 g/mol
Exact Mass573.22
IUPAC Name1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCN1c1ccc(F)c(F)c1)n2[C@@H]1CCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C29H28F5N5O2/c1-16-27(17(2)41-36-16)18-5-8-24-23(12-18)35-28(25-4-3-10-38(25)19-6-7-21(30)22(31)13-19)39(24)20-9-11-37(15-20)26(40)14-29(32,33)34/h5-8,12-13,20,25H,3-4,9-11,14-15H2,1-2H3/t20-,25+/m1/s1
InChIKeyWCNBVOKERJKECD-NLFFAJNJSA-N
XLogP6.65
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 154964375) is 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCN1c1ccc(F)c(F)c1)n2[C@@H]1CCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is WCNBVOKERJKECD-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H28F5N5O2/c1-16-27(17(2)41-36-16)18-5-8-24-23(12-18)35-28(25-4-3-10-38(25)19-6-7-21(30)22(31)13-19)39(24)20-9-11-37(15-20)26(40)14-29(32,33)34/h5-8,12-13,20,25H,3-4,9-11,14-15H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 573.57 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-[(2S)-1-(3,4-difluorophenyl)pyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 154964375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).