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

C21H26F3N3O3 — CID 53363480

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyMGEUGBNDNXYIDC-CVEARBPZSA-N
MW425.45 g/mol
LogP3.89
Rot. Bonds6

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

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 53363480) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID53363480
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyMGEUGBNDNXYIDC-CVEARBPZSA-N
XLogP3.89
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 53363480) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is MGEUGBNDNXYIDC-CVEARBPZSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 53363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).