4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide

C27H31F5N4O5 — CID 166159381

IUPAC4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N[C@H]4CNCC[C@H]4OC)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H31F5N4O5/c1-13-20(15-5-6-16(28)21(29)22(15)40-4)23(41-26(13,2)27(30,31)32)25(38)35-14-7-10-34-17(11-14)24(37)36-18-12-33-9-8-19(18)39-3/h5-7,10-11,13,18-20,23,33H,8-9,12H2,1-4H3,(H,36,37)(H,34,35,38)/t13-,18-,19+,20-,23+,26+/m0/s1
InChIKeyJHTAPNYNQKDLEO-PPUVRVGBSA-N
MW586.56 g/mol
LogP3.55
Rot. Bonds7

About 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide

4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 166159381) has the molecular formula C27H31F5N4O5 and a molecular weight of 586.56 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide
PubChem CID166159381
Molecular FormulaC27H31F5N4O5
Molecular Weight586.56 g/mol
Exact Mass586.22
IUPAC Name4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N[C@H]4CNCC[C@H]4OC)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H31F5N4O5/c1-13-20(15-5-6-16(28)21(29)22(15)40-4)23(41-26(13,2)27(30,31)32)25(38)35-14-7-10-34-17(11-14)24(37)36-18-12-33-9-8-19(18)39-3/h5-7,10-11,13,18-20,23,33H,8-9,12H2,1-4H3,(H,36,37)(H,34,35,38)/t13-,18-,19+,20-,23+,26+/m0/s1
InChIKeyJHTAPNYNQKDLEO-PPUVRVGBSA-N
XLogP3.55
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide (CID 166159381) is 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N[C@H]4CNCC[C@H]4OC)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is JHTAPNYNQKDLEO-PPUVRVGBSA-N. The full InChI is InChI=1S/C27H31F5N4O5/c1-13-20(15-5-6-16(28)21(29)22(15)40-4)23(41-26(13,2)27(30,31)32)25(38)35-14-7-10-34-17(11-14)24(37)36-18-12-33-9-8-19(18)39-3/h5-7,10-11,13,18-20,23,33H,8-9,12H2,1-4H3,(H,36,37)(H,34,35,38)/t13-,18-,19+,20-,23+,26+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-[(3S,4R)-4-methoxypiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166159381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).