[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate

C25H33F4N3O2S — CID 162430694

IUPAC[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](OC(=O)NC(C)C)C(F)(F)F)C2)cn1
InChIInChI=1S/C25H33F4N3O2S/c1-16(2)31-22(33)34-21(25(27,28)29)24(11-10-19-8-9-20(26)35-19)12-13-32(15-24)23(4,5)18-7-6-17(3)30-14-18/h6-9,14,16,21H,10-13,15H2,1-5H3,(H,31,33)/t21-,24?/m1/s1
InChIKeyBKFJBCQHEHMOSM-CILPGNKCSA-N
MW515.62 g/mol
LogP6.22
Rot. Bonds8

About [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate

[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate (PubChem CID 162430694) has the molecular formula C25H33F4N3O2S and a molecular weight of 515.62 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
PubChem CID162430694
Molecular FormulaC25H33F4N3O2S
Molecular Weight515.62 g/mol
Exact Mass515.22
IUPAC Name[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate
SMILESCc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](OC(=O)NC(C)C)C(F)(F)F)C2)cn1
InChIInChI=1S/C25H33F4N3O2S/c1-16(2)31-22(33)34-21(25(27,28)29)24(11-10-19-8-9-20(26)35-19)12-13-32(15-24)23(4,5)18-7-6-17(3)30-14-18/h6-9,14,16,21H,10-13,15H2,1-5H3,(H,31,33)/t21-,24?/m1/s1
InChIKeyBKFJBCQHEHMOSM-CILPGNKCSA-N
XLogP6.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate (CID 162430694) is [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)([C@@H](OC(=O)NC(C)C)C(F)(F)F)C2)cn1.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate?
The InChIKey is BKFJBCQHEHMOSM-CILPGNKCSA-N. The full InChI is InChI=1S/C25H33F4N3O2S/c1-16(2)31-22(33)34-21(25(27,28)29)24(11-10-19-8-9-20(26)35-19)12-13-32(15-24)23(4,5)18-7-6-17(3)30-14-18/h6-9,14,16,21H,10-13,15H2,1-5H3,(H,31,33)/t21-,24?/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate?
[(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate has a molecular weight of 515.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 162430694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).