(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C27H29F5N4O4 — CID 167211900

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5CC[C@@H](C4=O)N5C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H29F5N4O4/c1-13-20(16-6-7-17(28)21(29)22(16)39-4)23(40-26(13,2)27(30,31)32)24(37)34-14-9-10-33-19(11-14)36-12-15-5-8-18(25(36)38)35(15)3/h6-7,9-11,13,15,18,20,23H,5,8,12H2,1-4H3,(H,33,34,37)/t13-,15+,18-,20-,23+,26+/m0/s1
InChIKeyIZDGPHSDHLWMDU-OWEARVMCSA-N
MW568.54 g/mol
LogP4.26
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211900) has the molecular formula C27H29F5N4O4 and a molecular weight of 568.54 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211900
Molecular FormulaC27H29F5N4O4
Molecular Weight568.54 g/mol
Exact Mass568.21
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5CC[C@@H](C4=O)N5C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H29F5N4O4/c1-13-20(16-6-7-17(28)21(29)22(16)39-4)23(40-26(13,2)27(30,31)32)24(37)34-14-9-10-33-19(11-14)36-12-15-5-8-18(25(36)38)35(15)3/h6-7,9-11,13,15,18,20,23H,5,8,12H2,1-4H3,(H,33,34,37)/t13-,15+,18-,20-,23+,26+/m0/s1
InChIKeyIZDGPHSDHLWMDU-OWEARVMCSA-N
XLogP4.26
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211900) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(N4C[C@H]5CC[C@@H](C4=O)N5C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is IZDGPHSDHLWMDU-OWEARVMCSA-N. The full InChI is InChI=1S/C27H29F5N4O4/c1-13-20(16-6-7-17(28)21(29)22(16)39-4)23(40-26(13,2)27(30,31)32)24(37)34-14-9-10-33-19(11-14)36-12-15-5-8-18(25(36)38)35(15)3/h6-7,9-11,13,15,18,20,23H,5,8,12H2,1-4H3,(H,33,34,37)/t13-,15+,18-,20-,23+,26+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 568.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(1S,5R)-8-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).