(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide

C24H25Cl2FN2O5 — CID 174169667

IUPAC(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1CC[C@H](NC(=O)[C@@H]2CCc3cc(Cl)ccc3O2)C[C@@H]1O
InChIInChI=1S/C24H25Cl2FN2O5/c25-14-2-8-21-13(9-14)1-7-22(34-21)24(32)28-15-3-6-19(20(30)10-15)29-23(31)12-33-16-4-5-17(26)18(27)11-16/h2,4-5,8-9,11,15,19-20,22,30H,1,3,6-7,10,12H2,(H,28,32)(H,29,31)/t15-,19+,20-,22-/m0/s1
InChIKeyDBEZFAJGJVVNLM-RDAFOJIHSA-N
MW511.38 g/mol
LogP3.42
Rot. Bonds6

About (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 174169667) has the molecular formula C24H25Cl2FN2O5 and a molecular weight of 511.38 g/mol. Its IUPAC name is (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID174169667
Molecular FormulaC24H25Cl2FN2O5
Molecular Weight511.38 g/mol
Exact Mass510.11
IUPAC Name(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1CC[C@H](NC(=O)[C@@H]2CCc3cc(Cl)ccc3O2)C[C@@H]1O
InChIInChI=1S/C24H25Cl2FN2O5/c25-14-2-8-21-13(9-14)1-7-22(34-21)24(32)28-15-3-6-19(20(30)10-15)29-23(31)12-33-16-4-5-17(26)18(27)11-16/h2,4-5,8-9,11,15,19-20,22,30H,1,3,6-7,10,12H2,(H,28,32)(H,29,31)/t15-,19+,20-,22-/m0/s1
InChIKeyDBEZFAJGJVVNLM-RDAFOJIHSA-N
XLogP3.42
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 142586579
(2S)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 155716990
7-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155260084
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
CID 176735373
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654
(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
CID 155256713
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.0]hexanyl]-4-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155260220
(2R)-6-chloro-N-[(1S,2R,4S,5R)-5-[[4-(trifluoromethyl)benzoyl]amino]-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169653
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (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) is (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)N[C@@H]1CC[C@H](NC(=O)[C@@H]2CCc3cc(Cl)ccc3O2)C[C@@H]1O.
What is the InChIKey of (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is DBEZFAJGJVVNLM-RDAFOJIHSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O5/c25-14-2-8-21-13(9-14)1-7-22(34-21)24(32)28-15-3-6-19(20(30)10-15)29-23(31)12-33-16-4-5-17(26)18(27)11-16/h2,4-5,8-9,11,15,19-20,22,30H,1,3,6-7,10,12H2,(H,28,32)(H,29,31)/t15-,19+,20-,22-/m0/s1.
What are the key properties of (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 174169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).