N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide

C20H18ClF3N4O2 — CID 167374613

IUPACN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ncco1
InChIInChI=1S/C20H18ClF3N4O2/c21-11-4-5-15-14(8-11)16(10-17(28-15)20(22,23)24)26-12-2-1-3-13(9-12)27-18(29)19-25-6-7-30-19/h4-8,10,12-13H,1-3,9H2,(H,26,28)(H,27,29)/t12-,13+/m0/s1
InChIKeyTUZAMZNUTMCCMG-QWHCGFSZSA-N
MW438.84 g/mol
LogP5.05
Rot. Bonds4

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide (PubChem CID 167374613) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide
PubChem CID167374613
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC NameN-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ncco1
InChIInChI=1S/C20H18ClF3N4O2/c21-11-4-5-15-14(8-11)16(10-17(28-15)20(22,23)24)26-12-2-1-3-13(9-12)27-18(29)19-25-6-7-30-19/h4-8,10,12-13H,1-3,9H2,(H,26,28)(H,27,29)/t12-,13+/m0/s1
InChIKeyTUZAMZNUTMCCMG-QWHCGFSZSA-N
XLogP5.05
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide (CID 167374613) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ncco1.
What is the InChIKey of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide?
The InChIKey is TUZAMZNUTMCCMG-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-11-4-5-15-14(8-11)16(10-17(28-15)20(22,23)24)26-12-2-1-3-13(9-12)27-18(29)19-25-6-7-30-19/h4-8,10,12-13H,1-3,9H2,(H,26,28)(H,27,29)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide?
N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide has a molecular weight of 438.84 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 167374613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).