(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C25H26F6N4O4 — CID 166159829

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(C(=O)N4CCNCC4)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H26F6N4O4/c1-12-18(13-4-5-14(26)19(28)20(13)38-3)21(39-24(12,2)25(29,30)31)22(36)34-16-10-17(33-11-15(16)27)23(37)35-8-6-32-7-9-35/h4-5,10-12,18,21,32H,6-9H2,1-3H3,(H,33,34,36)/t12-,18-,21+,24+/m0/s1
InChIKeyINKAQLHFQVKKMK-FIVORTTBSA-N
MW560.50 g/mol
LogP3.63
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166159829) has the molecular formula C25H26F6N4O4 and a molecular weight of 560.50 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166159829
Molecular FormulaC25H26F6N4O4
Molecular Weight560.50 g/mol
Exact Mass560.19
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(C(=O)N4CCNCC4)ncc3F)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H26F6N4O4/c1-12-18(13-4-5-14(26)19(28)20(13)38-3)21(39-24(12,2)25(29,30)31)22(36)34-16-10-17(33-11-15(16)27)23(37)35-8-6-32-7-9-35/h4-5,10-12,18,21,32H,6-9H2,1-3H3,(H,33,34,36)/t12-,18-,21+,24+/m0/s1
InChIKeyINKAQLHFQVKKMK-FIVORTTBSA-N
XLogP3.63
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166159829) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc(C(=O)N4CCNCC4)ncc3F)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)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is INKAQLHFQVKKMK-FIVORTTBSA-N. The full InChI is InChI=1S/C25H26F6N4O4/c1-12-18(13-4-5-14(26)19(28)20(13)38-3)21(39-24(12,2)25(29,30)31)22(36)34-16-10-17(33-11-15(16)27)23(37)35-8-6-32-7-9-35/h4-5,10-12,18,21,32H,6-9H2,1-3H3,(H,33,34,36)/t12-,18-,21+,24+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 560.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 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)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).