4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C21H16ClF3N2O4 — CID 140563206

IUPAC4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)c1noc(-c3ccc(C(F)(F)F)cc3)c1Cl)C[C@H]2O
InChIInChI=1S/C21H16ClF3N2O4/c1-30-12-6-7-13-14(8-12)15(9-16(13)28)26-20(29)18-17(22)19(31-27-18)10-2-4-11(5-3-10)21(23,24)25/h2-8,15-16,28H,9H2,1H3,(H,26,29)/t15-,16-/m1/s1
InChIKeyUEXNBISRYHDDPN-HZPDHXFCSA-N
MW452.82 g/mol
LogP4.93
Rot. Bonds4

About 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 140563206) has the molecular formula C21H16ClF3N2O4 and a molecular weight of 452.82 g/mol. Its IUPAC name is 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID140563206
Molecular FormulaC21H16ClF3N2O4
Molecular Weight452.82 g/mol
Exact Mass452.08
IUPAC Name4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)c1noc(-c3ccc(C(F)(F)F)cc3)c1Cl)C[C@H]2O
InChIInChI=1S/C21H16ClF3N2O4/c1-30-12-6-7-13-14(8-12)15(9-16(13)28)26-20(29)18-17(22)19(31-27-18)10-2-4-11(5-3-10)21(23,24)25/h2-8,15-16,28H,9H2,1H3,(H,26,29)/t15-,16-/m1/s1
InChIKeyUEXNBISRYHDDPN-HZPDHXFCSA-N
XLogP4.93
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

4-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 25182039
4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121108
[(1S,3R)-3-[[4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclopentyl] 2-aminoacetate
CID 67121063
4-chloro-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 67121077
4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121064
4-chloro-5-(4-fluorophenyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
CID 67121088
N-cyclopentyl-4-formyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 86663337
N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 46865479
4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 23137152
N-cyclopentyl-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66793026
2,2,2-trifluoro-N-[(1S,3R)-3-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-yl]acetamide
CID 59423764
[4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 87152991

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 140563206) is 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is COc1ccc2c(c1)[C@H](NC(=O)c1noc(-c3ccc(C(F)(F)F)cc3)c1Cl)C[C@H]2O.
What is the InChIKey of 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is UEXNBISRYHDDPN-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4/c1-30-12-6-7-13-14(8-12)15(9-16(13)28)26-20(29)18-17(22)19(31-27-18)10-2-4-11(5-3-10)21(23,24)25/h2-8,15-16,28H,9H2,1H3,(H,26,29)/t15-,16-/m1/s1.
What are the key properties of 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 452.82 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,3R)-3-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140563206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).