4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

C21H28F3N3O4 — CID 167972076

IUPAC4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESC[C@@H](NC(=O)C1(C2CC2)CCOCC1)C(=O)N(C)Cc1ccncc1OCC(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-14(26-19(29)20(16-3-4-16)6-9-30-10-7-20)18(28)27(2)12-15-5-8-25-11-17(15)31-13-21(22,23)24/h5,8,11,14,16H,3-4,6-7,9-10,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyUJTGTSAPIKFUPO-CQSZACIVSA-N
MW443.47 g/mol
LogP2.69
Rot. Bonds8

About 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide

4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (PubChem CID 167972076) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
PubChem CID167972076
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide
SMILESC[C@@H](NC(=O)C1(C2CC2)CCOCC1)C(=O)N(C)Cc1ccncc1OCC(F)(F)F
InChIInChI=1S/C21H28F3N3O4/c1-14(26-19(29)20(16-3-4-16)6-9-30-10-7-20)18(28)27(2)12-15-5-8-25-11-17(15)31-13-21(22,23)24/h5,8,11,14,16H,3-4,6-7,9-10,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyUJTGTSAPIKFUPO-CQSZACIVSA-N
XLogP2.69
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide (CID 167972076) is 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is C[C@@H](NC(=O)C1(C2CC2)CCOCC1)C(=O)N(C)Cc1ccncc1OCC(F)(F)F.
What is the InChIKey of 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
The InChIKey is UJTGTSAPIKFUPO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-14(26-19(29)20(16-3-4-16)6-9-30-10-7-20)18(28)27(2)12-15-5-8-25-11-17(15)31-13-21(22,23)24/h5,8,11,14,16H,3-4,6-7,9-10,12-13H2,1-2H3,(H,26,29)/t14-/m1/s1.
What are the key properties of 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide?
4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(2R)-1-[methyl-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]amino]-1-oxopropan-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 167972076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).