N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide

C20H22F2N6O3 — CID 146590265

IUPACN-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nccn1)[C@@H](C)COc1ncc(C(F)F)cn1
InChIInChI=1S/C20H22F2N6O3/c1-4-27(13(2)12-31-20-23-10-14(11-24-20)18(21)22)19(29)16-9-15(30-3)5-6-17(16)28-25-7-8-26-28/h5-11,13,18H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyRRBGLUOMSPEHTO-ZDUSSCGKSA-N
MW432.43 g/mol
LogP2.93
Rot. Bonds9

About N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide

N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide (PubChem CID 146590265) has the molecular formula C20H22F2N6O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide
PubChem CID146590265
Molecular FormulaC20H22F2N6O3
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC NameN-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide
SMILESCCN(C(=O)c1cc(OC)ccc1-n1nccn1)[C@@H](C)COc1ncc(C(F)F)cn1
InChIInChI=1S/C20H22F2N6O3/c1-4-27(13(2)12-31-20-23-10-14(11-24-20)18(21)22)19(29)16-9-15(30-3)5-6-17(16)28-25-7-8-26-28/h5-11,13,18H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyRRBGLUOMSPEHTO-ZDUSSCGKSA-N
XLogP2.93
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide (CID 146590265) is N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cc(OC)ccc1-n1nccn1)[C@@H](C)COc1ncc(C(F)F)cn1.
What is the InChIKey of N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide?
The InChIKey is RRBGLUOMSPEHTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F2N6O3/c1-4-27(13(2)12-31-20-23-10-14(11-24-20)18(21)22)19(29)16-9-15(30-3)5-6-17(16)28-25-7-8-26-28/h5-11,13,18H,4,12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide?
N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide has a molecular weight of 432.43 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[5-(difluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-5-methoxy-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 146590265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).