4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C19H18ClF3N2O3 — CID 67121108

IUPAC4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1CO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C19H18ClF3N2O3/c20-14-16(18(27)24-15-11-2-1-10(7-11)13(15)8-26)25-28-17(14)9-3-5-12(6-4-9)19(21,22)23/h3-6,10-11,13,15,26H,1-2,7-8H2,(H,24,27)/t10-,11+,13+,15-/m1/s1
InChIKeyIAVSJZJJNBTBEB-REJLFOLJSA-N
MW414.81 g/mol
LogP4.15
Rot. Bonds4

About 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 67121108) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID67121108
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1CO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C19H18ClF3N2O3/c20-14-16(18(27)24-15-11-2-1-10(7-11)13(15)8-26)25-28-17(14)9-3-5-12(6-4-9)19(21,22)23/h3-6,10-11,13,15,26H,1-2,7-8H2,(H,24,27)/t10-,11+,13+,15-/m1/s1
InChIKeyIAVSJZJJNBTBEB-REJLFOLJSA-N
XLogP4.15
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-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
[(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-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
4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121064
N-cyclopentyl-4-formyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 86663337
4-chloro-5-(4-fluorophenyl)-N-(oxan-4-yl)-1,2-oxazole-3-carboxamide
CID 67121088
N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 46865479
4-chloro-5-(4-chloro-3-fluorophenyl)-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-1,2-oxazole-3-carboxamide
CID 25181774
N-cyclopentyl-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66793026
N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 77191414
N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87153011

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1CO)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IAVSJZJJNBTBEB-REJLFOLJSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c20-14-16(18(27)24-15-11-2-1-10(7-11)13(15)8-26)25-28-17(14)9-3-5-12(6-4-9)19(21,22)23/h3-6,10-11,13,15,26H,1-2,7-8H2,(H,24,27)/t10-,11+,13+,15-/m1/s1.
What are the key properties of 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 414.81 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67121108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).