(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide

C21H19Cl2FN2O3 — CID 174169680

IUPAC(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1CCc2cc(Cl)ccc2O1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O3/c1-12(26-20(27)14-2-5-16(23)17(24)11-14)8-9-25-21(28)19-6-3-13-10-15(22)4-7-18(13)29-19/h2,4-5,7,10-11,19H,1,3,6,8-9H2,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMNZLFWZBOGWJME-LJQANCHMSA-N
MW437.30 g/mol
LogP4.28
Rot. Bonds6

About (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 174169680) has the molecular formula C21H19Cl2FN2O3 and a molecular weight of 437.30 g/mol. Its IUPAC name is (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID174169680
Molecular FormulaC21H19Cl2FN2O3
Molecular Weight437.30 g/mol
Exact Mass436.08
IUPAC Name(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESC=C(CCNC(=O)[C@H]1CCc2cc(Cl)ccc2O1)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H19Cl2FN2O3/c1-12(26-20(27)14-2-5-16(23)17(24)11-14)8-9-25-21(28)19-6-3-13-10-15(22)4-7-18(13)29-19/h2,4-5,7,10-11,19H,1,3,6,8-9H2,(H,25,28)(H,26,27)/t19-/m1/s1
InChIKeyMNZLFWZBOGWJME-LJQANCHMSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide
CID 174169695
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carboxamide
CID 66893695
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(2-fluorocyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717007
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 166853455
(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
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(2-methylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717118
5-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 166853503
(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
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-(1-methylimidazol-4-yl)sulfanyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 155717063
(2R)-N-[3-(methanesulfonamido)-3-oxopropyl]-6-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 124842764
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-[(1S,2S)-2-fluorocyclopropanecarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 174169074

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 174169680) is (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is C=C(CCNC(=O)[C@H]1CCc2cc(Cl)ccc2O1)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is MNZLFWZBOGWJME-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O3/c1-12(26-20(27)14-2-5-16(23)17(24)11-14)8-9-25-21(28)19-6-3-13-10-15(22)4-7-18(13)29-19/h2,4-5,7,10-11,19H,1,3,6,8-9H2,(H,25,28)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-N-[3-[(4-chloro-3-fluorobenzoyl)amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 174169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).