(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C24H23F7N4O4 — CID 167211561

IUPAC(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccnc(N3CCNCC3=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C24H23F7N4O4/c1-11-17(13-3-4-14(25)18(26)19(13)38-22(27)28)20(39-23(11,2)24(29,30)31)21(37)34-12-5-6-33-15(9-12)35-8-7-32-10-16(35)36/h3-6,9,11,17,20,22,32H,7-8,10H2,1-2H3,(H,33,34,37)/t11-,17-,20+,23+/m0/s1
InChIKeyXDCVAHZXTJJKSH-LBOCZGAHSA-N
MW564.46 g/mol
LogP3.98
Rot. Bonds6

About (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211561) has the molecular formula C24H23F7N4O4 and a molecular weight of 564.46 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211561
Molecular FormulaC24H23F7N4O4
Molecular Weight564.46 g/mol
Exact Mass564.16
IUPAC Name(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccnc(N3CCNCC3=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C24H23F7N4O4/c1-11-17(13-3-4-14(25)18(26)19(13)38-22(27)28)20(39-23(11,2)24(29,30)31)21(37)34-12-5-6-33-15(9-12)35-8-7-32-10-16(35)36/h3-6,9,11,17,20,22,32H,7-8,10H2,1-2H3,(H,33,34,37)/t11-,17-,20+,23+/m0/s1
InChIKeyXDCVAHZXTJJKSH-LBOCZGAHSA-N
XLogP3.98
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-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-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211561) is (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(F)c2OC(F)F)[C@H](C(=O)Nc2ccnc(N3CCNCC3=O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XDCVAHZXTJJKSH-LBOCZGAHSA-N. The full InChI is InChI=1S/C24H23F7N4O4/c1-11-17(13-3-4-14(25)18(26)19(13)38-22(27)28)20(39-23(11,2)24(29,30)31)21(37)34-12-5-6-33-15(9-12)35-8-7-32-10-16(35)36/h3-6,9,11,17,20,22,32H,7-8,10H2,1-2H3,(H,33,34,37)/t11-,17-,20+,23+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 564.46 g/mol, XLogP of 3.98, 6 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-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).