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

C24H24F5N5O2 — CID 171362304

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(C(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C24H24F5N5O2/c25-23(26)34-12-10-18(32-34)22(35)31-17-8-9-19(36-16-6-2-1-3-7-16)20(24(27,28)29)21(17)33-11-4-5-15(13-30)14-33/h1-3,6-10,12,15,23H,4-5,11,13-14,30H2,(H,31,35)/t15-/m0/s1
InChIKeyHGBAEFMBLAVBEH-HNNXBMFYSA-N
MW509.48 g/mol
LogP5.52
Rot. Bonds7

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

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 171362304) has the molecular formula C24H24F5N5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID171362304
Molecular FormulaC24H24F5N5O2
Molecular Weight509.48 g/mol
Exact Mass509.19
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(C(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C24H24F5N5O2/c25-23(26)34-12-10-18(32-34)22(35)31-17-8-9-19(36-16-6-2-1-3-7-16)20(24(27,28)29)21(17)33-11-4-5-15(13-30)14-33/h1-3,6-10,12,15,23H,4-5,11,13-14,30H2,(H,31,35)/t15-/m0/s1
InChIKeyHGBAEFMBLAVBEH-HNNXBMFYSA-N
XLogP5.52
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.52
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-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 171362304) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(C(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-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is HGBAEFMBLAVBEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24F5N5O2/c25-23(26)34-12-10-18(32-34)22(35)31-17-8-9-19(36-16-6-2-1-3-7-16)20(24(27,28)29)21(17)33-11-4-5-15(13-30)14-33/h1-3,6-10,12,15,23H,4-5,11,13-14,30H2,(H,31,35)/t15-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 5.52, 7 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-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 171362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).