N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide

C23H17F6N5O2 — CID 147588702

IUPACN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3cnn([C@H](C)c4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)n1
InChIInChI=1S/C23H17F6N5O2/c1-12-4-3-5-18(31-12)20-9-19(33-36-20)21(35)32-15-10-30-34(11-15)13(2)16-7-6-14(22(24,25)26)8-17(16)23(27,28)29/h3-11,13H,1-2H3,(H,32,35)/t13-/m1/s1
InChIKeyFXVWRZRQNOCAPE-CYBMUJFWSA-N
MW509.41 g/mol
LogP6.14
Rot. Bonds5

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide (PubChem CID 147588702) has the molecular formula C23H17F6N5O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide
PubChem CID147588702
Molecular FormulaC23H17F6N5O2
Molecular Weight509.41 g/mol
Exact Mass509.13
IUPAC NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide
SMILESCc1cccc(-c2cc(C(=O)Nc3cnn([C@H](C)c4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)n1
InChIInChI=1S/C23H17F6N5O2/c1-12-4-3-5-18(31-12)20-9-19(33-36-20)21(35)32-15-10-30-34(11-15)13(2)16-7-6-14(22(24,25)26)8-17(16)23(27,28)29/h3-11,13H,1-2H3,(H,32,35)/t13-/m1/s1
InChIKeyFXVWRZRQNOCAPE-CYBMUJFWSA-N
XLogP6.14
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide (CID 147588702) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide is Cc1cccc(-c2cc(C(=O)Nc3cnn([C@H](C)c4ccc(C(F)(F)F)cc4C(F)(F)F)c3)no2)n1.
What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide?
The InChIKey is FXVWRZRQNOCAPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H17F6N5O2/c1-12-4-3-5-18(31-12)20-9-19(33-36-20)21(35)32-15-10-30-34(11-15)13(2)16-7-6-14(22(24,25)26)8-17(16)23(27,28)29/h3-11,13H,1-2H3,(H,32,35)/t13-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide?
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-(6-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147588702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).