(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C26H31F7N4O3 — CID 166160876

IUPAC(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN(C)C1CCOCC1
InChIInChI=1S/C26H31F7N4O3/c1-13-20(16-5-6-18(27)21(28)17(16)11-36(4)15-7-9-39-10-8-15)22(40-25(13,3)26(31,32)33)23(38)34-19-12-37(24(29)30)35-14(19)2/h5-6,12-13,15,20,22,24H,7-11H2,1-4H3,(H,34,38)/t13-,20-,22+,25+/m0/s1
InChIKeyCLPNYNHABVBTJX-QLUCPDBRSA-N
MW580.55 g/mol
LogP5.55
Rot. Bonds7

About (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160876) has the molecular formula C26H31F7N4O3 and a molecular weight of 580.55 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160876
Molecular FormulaC26H31F7N4O3
Molecular Weight580.55 g/mol
Exact Mass580.23
IUPAC Name(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN(C)C1CCOCC1
InChIInChI=1S/C26H31F7N4O3/c1-13-20(16-5-6-18(27)21(28)17(16)11-36(4)15-7-9-39-10-8-15)22(40-25(13,3)26(31,32)33)23(38)34-19-12-37(24(29)30)35-14(19)2/h5-6,12-13,15,20,22,24H,7-11H2,1-4H3,(H,34,38)/t13-,20-,22+,25+/m0/s1
InChIKeyCLPNYNHABVBTJX-QLUCPDBRSA-N
XLogP5.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160876) is (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nn(C(F)F)cc1NC(=O)[C@@H]1O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]1c1ccc(F)c(F)c1CN(C)C1CCOCC1.
What is the InChIKey of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is CLPNYNHABVBTJX-QLUCPDBRSA-N. The full InChI is InChI=1S/C26H31F7N4O3/c1-13-20(16-5-6-18(27)21(28)17(16)11-36(4)15-7-9-39-10-8-15)22(40-25(13,3)26(31,32)33)23(38)34-19-12-37(24(29)30)35-14(19)2/h5-6,12-13,15,20,22,24H,7-11H2,1-4H3,(H,34,38)/t13-,20-,22+,25+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 580.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-[3,4-difluoro-2-[[methyl(oxan-4-yl)amino]methyl]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).