propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 73355124

IUPACpropan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-12(2)24-18(22)21-5-3-13-8-17(13)14-7-16(10-19-9-14)23-11-15-4-6-20-15;3-2(4,5)1(6)7/h7,9-10,12-13,15,17,20H,3-6,8,11H2,1-2H3,(H,21,22);(H,6,7)/t13-,15-,17-;/m0./s1
InChIKeyKFBVAZXOIODZST-FWBJMGQWSA-N
MW447.45 g/mol
LogP3.08
Rot. Bonds8

About propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid

propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 73355124) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID73355124
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Namepropan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-12(2)24-18(22)21-5-3-13-8-17(13)14-7-16(10-19-9-14)23-11-15-4-6-20-15;3-2(4,5)1(6)7/h7,9-10,12-13,15,17,20H,3-6,8,11H2,1-2H3,(H,21,22);(H,6,7)/t13-,15-,17-;/m0./s1
InChIKeyKFBVAZXOIODZST-FWBJMGQWSA-N
XLogP3.08
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 73355124) is propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is KFBVAZXOIODZST-FWBJMGQWSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-12(2)24-18(22)21-5-3-13-8-17(13)14-7-16(10-19-9-14)23-11-15-4-6-20-15;3-2(4,5)1(6)7/h7,9-10,12-13,15,17,20H,3-6,8,11H2,1-2H3,(H,21,22);(H,6,7)/t13-,15-,17-;/m0./s1.
What are the key properties of propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid?
propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73355124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).