N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

C25H26F5N5O2 — CID 171362303

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H26F5N5O2/c26-21(27)15-35-12-10-19(33-35)24(36)32-18-8-9-20(37-17-6-2-1-3-7-17)22(25(28,29)30)23(18)34-11-4-5-16(13-31)14-34/h1-3,6-10,12,16,21H,4-5,11,13-15,31H2,(H,32,36)/t16-/m0/s1
InChIKeyWRDXVDYLZWMTOX-INIZCTEOSA-N
MW523.51 g/mol
LogP5.39
Rot. Bonds8

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (PubChem CID 171362303) has the molecular formula C25H26F5N5O2 and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
PubChem CID171362303
Molecular FormulaC25H26F5N5O2
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H26F5N5O2/c26-21(27)15-35-12-10-19(33-35)24(36)32-18-8-9-20(37-17-6-2-1-3-7-17)22(25(28,29)30)23(18)34-11-4-5-16(13-31)14-34/h1-3,6-10,12,16,21H,4-5,11,13-15,31H2,(H,32,36)/t16-/m0/s1
InChIKeyWRDXVDYLZWMTOX-INIZCTEOSA-N
XLogP5.39
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide (CID 171362303) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
The InChIKey is WRDXVDYLZWMTOX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F5N5O2/c26-21(27)15-35-12-10-19(33-35)24(36)32-18-8-9-20(37-17-6-2-1-3-7-17)22(25(28,29)30)23(18)34-11-4-5-16(13-31)14-34/h1-3,6-10,12,16,21H,4-5,11,13-15,31H2,(H,32,36)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).