N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

C22H20F3N3O3 — CID 170163701

IUPACN-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESO=C(NC[C@H](O)c1ncco1)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-27-19(14)17)20(30)28-12-18(29)21-26-8-9-31-21/h1-4,8-11,16,18,29H,5-7,12H2,(H,28,30)/t16-,18+/m1/s1
InChIKeyFCHAGNBVVXZVDC-AEFFLSMTSA-N
MW431.41 g/mol
LogP4.43
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide

N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (PubChem CID 170163701) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
PubChem CID170163701
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC NameN-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide
SMILESO=C(NC[C@H](O)c1ncco1)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-27-19(14)17)20(30)28-12-18(29)21-26-8-9-31-21/h1-4,8-11,16,18,29H,5-7,12H2,(H,28,30)/t16-,18+/m1/s1
InChIKeyFCHAGNBVVXZVDC-AEFFLSMTSA-N
XLogP4.43
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide (CID 170163701) is N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is O=C(NC[C@H](O)c1ncco1)c1cnc2c(C3=CC[C@@H](C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
The InChIKey is FCHAGNBVVXZVDC-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)16-6-4-13(5-7-16)17-3-1-2-14-10-15(11-27-19(14)17)20(30)28-12-18(29)21-26-8-9-31-21/h1-4,8-11,16,18,29H,5-7,12H2,(H,28,30)/t16-,18+/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide?
N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(1,3-oxazol-2-yl)ethyl]-8-[(4S)-4-(trifluoromethyl)cyclohexen-1-yl]quinoline-3-carboxamide is sourced from PubChem (CID 170163701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).