(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

C21H18ClF2N5O3 — CID 146425392

IUPAC(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCn1cnc(COC(=O)NC2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1
InChIInChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)
InChIKeyDMJDVZSGLNPLSS-UHFFFAOYSA-N
MW461.86 g/mol
LogP3.91
Rot. Bonds5

About (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate

(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 146425392) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID146425392
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC Name(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCn1cnc(COC(=O)NC2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1
InChIInChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)
InChIKeyDMJDVZSGLNPLSS-UHFFFAOYSA-N
XLogP3.91
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
3-cyanopropyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433563
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
4-[2-[[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyloxy]ethyl]pyrazole-1-carboxylic acid
CID 170305206
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(5-methylpyrazin-2-yl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;(5-methylpyrazin-2-yl)methyl imidazole-1-carboxylate;hydrochloride
CID 159868951
4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1-carboxamide;methane;(1-methyl-1,2,4-triazol-3-yl)methyl N-[1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrol-4-yl]carbamate;(1-methyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
CID 159775094
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[3-(1-methylpyrazol-3-yl)propanoylamino]-2,3-dihydro-1H-indene-4-carboxamide;3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 161211320
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(5-cyano-2-pyridinyl)methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;(5-cyano-2-pyridinyl)methyl imidazole-1-carboxylate;hydrochloride
CID 158787674
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 153315333
N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 135337386
(1S)-1-amino-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;[(2S)-oxolan-2-yl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate;[(2S)-oxolan-2-yl]methyl imidazole-1-carboxylate;hydrochloride
CID 160648743

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate (CID 146425392) is (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is Cn1cnc(COC(=O)NC2CCc3c(C(=O)Nc4ccc(F)c(Cl)c4)ccc(F)c32)n1.
What is the InChIKey of (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is DMJDVZSGLNPLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31).
What are the key properties of (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate?
(1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 461.86 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1,2,4-triazol-3-yl)methyl N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 146425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).