[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate

C21H32ClFN2O4 — CID 175222275

IUPAC[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(NCC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H32ClFN2O4/c1-21(2,3)25-20(27)29-12-14-4-6-15(7-5-14)24-11-16(26)13-28-17-8-9-18(22)19(23)10-17/h8-10,14-16,24,26H,4-7,11-13H2,1-3H3,(H,25,27)
InChIKeyWHGNWYLFJAQLBY-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.89
Rot. Bonds8

About [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate

[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate (PubChem CID 175222275) has the molecular formula C21H32ClFN2O4 and a molecular weight of 430.95 g/mol. Its IUPAC name is [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
PubChem CID175222275
Molecular FormulaC21H32ClFN2O4
Molecular Weight430.95 g/mol
Exact Mass430.20
IUPAC Name[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(NCC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C21H32ClFN2O4/c1-21(2,3)25-20(27)29-12-14-4-6-15(7-5-14)24-11-16(26)13-28-17-8-9-18(22)19(23)10-17/h8-10,14-16,24,26H,4-7,11-13H2,1-3H3,(H,25,27)
InChIKeyWHGNWYLFJAQLBY-UHFFFAOYSA-N
XLogP3.89
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
CID 158722904
1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
CID 166788581
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate (CID 175222275) is [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CCC(NCC(O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate?
The InChIKey is WHGNWYLFJAQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClFN2O4/c1-21(2,3)25-20(27)29-12-14-4-6-15(7-5-14)24-11-16(26)13-28-17-8-9-18(22)19(23)10-17/h8-10,14-16,24,26H,4-7,11-13H2,1-3H3,(H,25,27).
What are the key properties of [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate?
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate has a molecular weight of 430.95 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 175222275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).