(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H18FN5O3 — CID 29089401

IUPAC(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccccc1C1=NO[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN5O3/c1-28-17-5-3-2-4-15(17)16-10-18(29-25-16)19(27)23-20-22-12-26(24-20)11-13-6-8-14(21)9-7-13/h2-9,12,18H,10-11H2,1H3,(H,23,24,27)/t18-/m1/s1
InChIKeyYRIMVBLBPYQRQZ-GOSISDBHSA-N
MW395.39 g/mol
LogP2.61
Rot. Bonds6

About (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 29089401) has the molecular formula C20H18FN5O3 and a molecular weight of 395.39 g/mol. Its IUPAC name is (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID29089401
Molecular FormulaC20H18FN5O3
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1ccccc1C1=NO[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H18FN5O3/c1-28-17-5-3-2-4-15(17)16-10-18(29-25-16)19(27)23-20-22-12-26(24-20)11-13-6-8-14(21)9-7-13/h2-9,12,18H,10-11H2,1H3,(H,23,24,27)/t18-/m1/s1
InChIKeyYRIMVBLBPYQRQZ-GOSISDBHSA-N
XLogP2.61
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493756
3-(2-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493757
3-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493445
(5S)-N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638425
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493466
(5S)-N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638409
3-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493461
(5R)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51853826
N-(2,6-dimethylphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493638
3-(2-methoxyphenyl)-N-[4-(pyridin-4-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493827
N-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493636
3-(2-methoxyphenyl)-N-pyridin-4-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493623

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 29089401) is (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccccc1C1=NO[C@@H](C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)C1.
What is the InChIKey of (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YRIMVBLBPYQRQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18FN5O3/c1-28-17-5-3-2-4-15(17)16-10-18(29-25-16)19(27)23-20-22-12-26(24-20)11-13-6-8-14(21)9-7-13/h2-9,12,18H,10-11H2,1H3,(H,23,24,27)/t18-/m1/s1.
What are the key properties of (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 29089401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).