methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate

C17H18F3N3O3 — CID 168924017

IUPACmethyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
SMILESCOC(=O)N(CCc1ccc(C(F)(F)F)nc1)C[C@@H](O)c1cccnc1
InChIInChI=1S/C17H18F3N3O3/c1-26-16(25)23(11-14(24)13-3-2-7-21-10-13)8-6-12-4-5-15(22-9-12)17(18,19)20/h2-5,7,9-10,14,24H,6,8,11H2,1H3/t14-/m1/s1
InChIKeyKSRPPFCIEPAEFN-CQSZACIVSA-N
MW369.34 g/mol
LogP2.84
Rot. Bonds6

About methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate

methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate (PubChem CID 168924017) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
PubChem CID168924017
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Namemethyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
SMILESCOC(=O)N(CCc1ccc(C(F)(F)F)nc1)C[C@@H](O)c1cccnc1
InChIInChI=1S/C17H18F3N3O3/c1-26-16(25)23(11-14(24)13-3-2-7-21-10-13)8-6-12-4-5-15(22-9-12)17(18,19)20/h2-5,7,9-10,14,24H,6,8,11H2,1H3/t14-/m1/s1
InChIKeyKSRPPFCIEPAEFN-CQSZACIVSA-N
XLogP2.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate (CID 168924017) is methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate is COC(=O)N(CCc1ccc(C(F)(F)F)nc1)C[C@@H](O)c1cccnc1.
What is the InChIKey of methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
The InChIKey is KSRPPFCIEPAEFN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-26-16(25)23(11-14(24)13-3-2-7-21-10-13)8-6-12-4-5-15(22-9-12)17(18,19)20/h2-5,7,9-10,14,24H,6,8,11H2,1H3/t14-/m1/s1.
What are the key properties of methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate?
methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate has a molecular weight of 369.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 168924017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).