N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline

C16H18ClF3N4O — CID 142717553

IUPACN-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline
SMILESC[C@@]1(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)COCCN1
InChIInChI=1S/C16H18ClF3N4O/c1-16(9-25-5-4-22-16)11-6-10(2-3-13(11)18)21-7-14-12(17)8-24(23-14)15(19)20/h2-3,6,8,15,21-22H,4-5,7,9H2,1H3/t16-/m0/s1
InChIKeyVCEOUZQLTVDITJ-INIZCTEOSA-N
MW374.79 g/mol
LogP3.52
Rot. Bonds5

About N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline

N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline (PubChem CID 142717553) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline.

Molecular Properties

Compound NameN-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline
PubChem CID142717553
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC NameN-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline
SMILESC[C@@]1(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)COCCN1
InChIInChI=1S/C16H18ClF3N4O/c1-16(9-25-5-4-22-16)11-6-10(2-3-13(11)18)21-7-14-12(17)8-24(23-14)15(19)20/h2-3,6,8,15,21-22H,4-5,7,9H2,1H3/t16-/m0/s1
InChIKeyVCEOUZQLTVDITJ-INIZCTEOSA-N
XLogP3.52
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline?
The IUPAC name of N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline (CID 142717553) is N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline.
What is the SMILES notation for N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline?
The canonical SMILES for N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline is C[C@@]1(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)COCCN1.
What is the InChIKey of N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline?
The InChIKey is VCEOUZQLTVDITJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c1-16(9-25-5-4-22-16)11-6-10(2-3-13(11)18)21-7-14-12(17)8-24(23-14)15(19)20/h2-3,6,8,15,21-22H,4-5,7,9H2,1H3/t16-/m0/s1.
What are the key properties of N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline?
N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline has a molecular weight of 374.79 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoro-3-[(3R)-3-methylmorpholin-3-yl]aniline is sourced from PubChem (CID 142717553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).