N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C21H23F6N3O4 — CID 54587210

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC(O)C(F)(F)F
InChIInChI=1S/C21H23F6N3O4/c22-20(23,24)12-6-4-11(5-7-12)18-15(9-28-10-16(32)21(25,26)27)17(30-34-18)19(33)29-13-2-1-3-14(31)8-13/h4-7,13-14,16,28,31-32H,1-3,8-10H2,(H,29,33)/t13-,14+,16?/m1/s1
InChIKeyHSJUMDPVHRNNSM-CNYCQXTOSA-N
MW495.42 g/mol
LogP3.41
Rot. Bonds7

About N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54587210) has the molecular formula C21H23F6N3O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID54587210
Molecular FormulaC21H23F6N3O4
Molecular Weight495.42 g/mol
Exact Mass495.16
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC(O)C(F)(F)F
InChIInChI=1S/C21H23F6N3O4/c22-20(23,24)12-6-4-11(5-7-12)18-15(9-28-10-16(32)21(25,26)27)17(30-34-18)19(33)29-13-2-1-3-14(31)8-13/h4-7,13-14,16,28,31-32H,1-3,8-10H2,(H,29,33)/t13-,14+,16?/m1/s1
InChIKeyHSJUMDPVHRNNSM-CNYCQXTOSA-N
XLogP3.41
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

(1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181771
4-chloro-5-(4-chloro-3-fluorophenyl)-N-[(1R,3S)-3-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
CID 25181773
4-chloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
CID 25182447
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 52918271
N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-4-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 54586192
N-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
N-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620
4-Chloro-5-(4-chlorophenyl)-N-((1R,3S)-3-hydroxycyclohexyl)isoxazole-3-carboxamide
CID 25181625
(1R,3S)-4-chloro-5-(3,4-difluorophenyl)-N-(3-hydroxycyclohexyl)isoxazole-3-carboxamide
CID 25181768
(1R,3S)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181770
(1S,3R)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181911
4-Chloro-n-cyclohexyl-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25182166

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54587210) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC(O)C(F)(F)F.
What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HSJUMDPVHRNNSM-CNYCQXTOSA-N. The full InChI is InChI=1S/C21H23F6N3O4/c22-20(23,24)12-6-4-11(5-7-12)18-15(9-28-10-16(32)21(25,26)27)17(30-34-18)19(33)29-13-2-1-3-14(31)8-13/h4-7,13-14,16,28,31-32H,1-3,8-10H2,(H,29,33)/t13-,14+,16?/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54587210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).