(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine

C21H22F3N3O — CID 44542630

IUPAC(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine
SMILESCOc1cc([C@@H](C)N[C@H](C)c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O/c1-14(16-7-5-4-6-8-16)25-15(2)19-13-20(28-3)27(26-19)18-11-9-17(10-12-18)21(22,23)24/h4-15,25H,1-3H3/t14-,15-/m1/s1
InChIKeyDCKITMWASKRPTH-HUUCEWRRSA-N
MW389.42 g/mol
LogP5.31
Rot. Bonds6

About (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine

(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine (PubChem CID 44542630) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine
PubChem CID44542630
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine
SMILESCOc1cc([C@@H](C)N[C@H](C)c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O/c1-14(16-7-5-4-6-8-16)25-15(2)19-13-20(28-3)27(26-19)18-11-9-17(10-12-18)21(22,23)24/h4-15,25H,1-3H3/t14-,15-/m1/s1
InChIKeyDCKITMWASKRPTH-HUUCEWRRSA-N
XLogP5.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine (CID 44542630) is (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine is COc1cc([C@@H](C)N[C@H](C)c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine?
The InChIKey is DCKITMWASKRPTH-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14(16-7-5-4-6-8-16)25-15(2)19-13-20(28-3)27(26-19)18-11-9-17(10-12-18)21(22,23)24/h4-15,25H,1-3H3/t14-,15-/m1/s1.
What are the key properties of (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine?
(1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine has a molecular weight of 389.42 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1R)-1-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethyl]-1-phenylethanamine is sourced from PubChem (CID 44542630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).