(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide

C20H23ClF4N2O5 — CID 176735373

IUPAC(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
SMILESO=C(COc1ccc(F)c(Cl)c1)N[C@H]1CC[C@H](C(=O)NC2CC(OC(F)(F)F)C2)C[C@@H]1O
InChIInChI=1S/C20H23ClF4N2O5/c21-14-8-12(2-3-15(14)22)31-9-18(29)27-16-4-1-10(5-17(16)28)19(30)26-11-6-13(7-11)32-20(23,24)25/h2-3,8,10-11,13,16-17,28H,1,4-7,9H2,(H,26,30)(H,27,29)/t10-,11?,13?,16-,17-/m0/s1
InChIKeyMIZUTWDORWIGKF-ZUELHTHDSA-N
MW482.86 g/mol
LogP2.69
Rot. Bonds7

About (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide

(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide (PubChem CID 176735373) has the molecular formula C20H23ClF4N2O5 and a molecular weight of 482.86 g/mol. Its IUPAC name is (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
PubChem CID176735373
Molecular FormulaC20H23ClF4N2O5
Molecular Weight482.86 g/mol
Exact Mass482.12
IUPAC Name(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
SMILESO=C(COc1ccc(F)c(Cl)c1)N[C@H]1CC[C@H](C(=O)NC2CC(OC(F)(F)F)C2)C[C@@H]1O
InChIInChI=1S/C20H23ClF4N2O5/c21-14-8-12(2-3-15(14)22)31-9-18(29)27-16-4-1-10(5-17(16)28)19(30)26-11-6-13(7-11)32-20(23,24)25/h2-3,8,10-11,13,16-17,28H,1,4-7,9H2,(H,26,30)(H,27,29)/t10-,11?,13?,16-,17-/m0/s1
InChIKeyMIZUTWDORWIGKF-ZUELHTHDSA-N
XLogP2.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.86
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]oxyethoxy]cyclobutyl]acetamide
CID 139517471
N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 134002141
N-(4-aminocyclohexyl)-2-(3-chloro-4-fluorophenoxy)acetamide;hydrochloride
CID 119476502
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914731
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110164950
(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169667
2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
2-(4-chloro-3-fluorophenoxy)-N-[4-[4-[3-(trifluoromethoxy)cyclobutyl]imidazol-1-yl]cyclohexyl]acetamide
CID 167408969
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
2-(3-chloro-4-fluorophenoxy)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]acetamide
CID 122564214
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 169019072

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide (CID 176735373) is (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide is O=C(COc1ccc(F)c(Cl)c1)N[C@H]1CC[C@H](C(=O)NC2CC(OC(F)(F)F)C2)C[C@@H]1O.
What is the InChIKey of (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide?
The InChIKey is MIZUTWDORWIGKF-ZUELHTHDSA-N. The full InChI is InChI=1S/C20H23ClF4N2O5/c21-14-8-12(2-3-15(14)22)31-9-18(29)27-16-4-1-10(5-17(16)28)19(30)26-11-6-13(7-11)32-20(23,24)25/h2-3,8,10-11,13,16-17,28H,1,4-7,9H2,(H,26,30)(H,27,29)/t10-,11?,13?,16-,17-/m0/s1.
What are the key properties of (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide?
(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide has a molecular weight of 482.86 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176735373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).