(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

C23H21ClF4N4O3 — CID 118399860

IUPAC(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
SMILESCOc1nc(-c2ccc(F)cc2)nc(-c2cc(C(C)NC(=O)[C@@](C)(OC)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C23H21ClF4N4O3/c1-12(29-20(33)22(2,35-4)23(26,27)28)14-7-10-17(24)16(11-14)19-30-18(31-21(32-19)34-3)13-5-8-15(25)9-6-13/h5-12H,1-4H3,(H,29,33)/t12?,22-/m1/s1
InChIKeyFKMSKAGWRVCJKY-QUBVVNMWSA-N
MW512.89 g/mol
LogP5.15
Rot. Bonds7

About (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide

(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (PubChem CID 118399860) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 512.89 g/mol. Its IUPAC name is (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
PubChem CID118399860
Molecular FormulaC23H21ClF4N4O3
Molecular Weight512.89 g/mol
Exact Mass512.12
IUPAC Name(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide
SMILESCOc1nc(-c2ccc(F)cc2)nc(-c2cc(C(C)NC(=O)[C@@](C)(OC)C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C23H21ClF4N4O3/c1-12(29-20(33)22(2,35-4)23(26,27)28)14-7-10-17(24)16(11-14)19-30-18(31-21(32-19)34-3)13-5-8-15(25)9-6-13/h5-12H,1-4H3,(H,29,33)/t12?,22-/m1/s1
InChIKeyFKMSKAGWRVCJKY-QUBVVNMWSA-N
XLogP5.15
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide (CID 118399860) is (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is COc1nc(-c2ccc(F)cc2)nc(-c2cc(C(C)NC(=O)[C@@](C)(OC)C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
The InChIKey is FKMSKAGWRVCJKY-QUBVVNMWSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c1-12(29-20(33)22(2,35-4)23(26,27)28)14-7-10-17(24)16(11-14)19-30-18(31-21(32-19)34-3)13-5-8-15(25)9-6-13/h5-12H,1-4H3,(H,29,33)/t12?,22-/m1/s1.
What are the key properties of (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide?
(2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide has a molecular weight of 512.89 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[4-chloro-3-[4-(4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 118399860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).