(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H26F5N3O4 — CID 176860243

IUPAC(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NC3C[C@H]4C[C@@H]3C(C(N)=O)N4)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F5N3O4/c1-8-14(10-4-5-12(23)15(24)17(10)33-3)18(34-21(8,2)22(25,26)27)20(32)30-13-7-9-6-11(13)16(29-9)19(28)31/h4-5,8-9,11,13-14,16,18,29H,6-7H2,1-3H3,(H2,28,31)(H,30,32)/t8-,9+,11-,13?,14-,16?,18+,21+/m0/s1
InChIKeyDBMNTMRUSXJTBY-NIIARYKSSA-N
MW491.46 g/mol
LogP2.13
Rot. Bonds5

About (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 176860243) has the molecular formula C22H26F5N3O4 and a molecular weight of 491.46 g/mol. Its IUPAC name is (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID176860243
Molecular FormulaC22H26F5N3O4
Molecular Weight491.46 g/mol
Exact Mass491.18
IUPAC Name(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NC3C[C@H]4C[C@@H]3C(C(N)=O)N4)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H26F5N3O4/c1-8-14(10-4-5-12(23)15(24)17(10)33-3)18(34-21(8,2)22(25,26)27)20(32)30-13-7-9-6-11(13)16(29-9)19(28)31/h4-5,8-9,11,13-14,16,18,29H,6-7H2,1-3H3,(H2,28,31)(H,30,32)/t8-,9+,11-,13?,14-,16?,18+,21+/m0/s1
InChIKeyDBMNTMRUSXJTBY-NIIARYKSSA-N
XLogP2.13
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(2R,3S,4S,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160437
(2R,3S,4S,5R)-N-(1-acetylpiperidin-4-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160803
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170959238
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]benzene-1,2-dicarboxamide
CID 170972721
4-[[(2R,3S,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-fluoropyridine-2-carboxamide
CID 169047173
4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047134
4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047035
6-bromo-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 176860480
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
4-[[(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-3-methylpyridine-2-carboxamide
CID 169047039
2-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 177305849

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 176860243) is (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1c([C@H]2[C@H](C(=O)NC3C[C@H]4C[C@@H]3C(C(N)=O)N4)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is DBMNTMRUSXJTBY-NIIARYKSSA-N. The full InChI is InChI=1S/C22H26F5N3O4/c1-8-14(10-4-5-12(23)15(24)17(10)33-3)18(34-21(8,2)22(25,26)27)20(32)30-13-7-9-6-11(13)16(29-9)19(28)31/h4-5,8-9,11,13-14,16,18,29H,6-7H2,1-3H3,(H2,28,31)(H,30,32)/t8-,9+,11-,13?,14-,16?,18+,21+/m0/s1.
What are the key properties of (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 176860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).