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

C25H25F6N5O2 — CID 169088373

IUPACN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H25F6N5O2/c26-24(27,28)15-36-12-10-19(34-36)23(37)33-18-8-9-20(38-17-6-2-1-3-7-17)21(25(29,30)31)22(18)35-11-4-5-16(13-32)14-35/h1-3,6-10,12,16H,4-5,11,13-15,32H2,(H,33,37)/t16-/m0/s1
InChIKeyWEFHVCRIYSOTAC-INIZCTEOSA-N
MW541.50 g/mol
LogP5.68
Rot. Bonds7

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

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 169088373) has the molecular formula C25H25F6N5O2 and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID169088373
Molecular FormulaC25H25F6N5O2
Molecular Weight541.50 g/mol
Exact Mass541.19
IUPAC NameN-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESNC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)(F)F)n3)ccc(Oc3ccccc3)c2C(F)(F)F)C1
InChIInChI=1S/C25H25F6N5O2/c26-24(27,28)15-36-12-10-19(34-36)23(37)33-18-8-9-20(38-17-6-2-1-3-7-17)21(25(29,30)31)22(18)35-11-4-5-16(13-32)14-35/h1-3,6-10,12,16H,4-5,11,13-15,32H2,(H,33,37)/t16-/m0/s1
InChIKeyWEFHVCRIYSOTAC-INIZCTEOSA-N
XLogP5.68
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-3-trifluoromethyl-benzamide
CID 46833075
4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-4-trifluoromethyl-benzamide
CID 11503810
4-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11531941
3-Fluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)-phenyl]-benzamide
CID 11553617
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-fluorobenzamide
CID 11655664
2,4-Difluoro-N-[3-(2-Methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833073
3,4-Difluoro-N-[3-(2-methyl-2H-pyrazol-3-yl)-4-(2-morpholin-4-yl-ethoxy)-phenyl]-benzamide
CID 46833076
N-{3-(2-Methyl-2H-pyrazol-3-yl)-4-[2-(3-oxo-piperazin-1-yl)-ethoxy]-phenyl}-3-trifluoromethyl-benzamide
CID 46833077
N-{4-[2-(4-Acetylpiperazin-1-yl)ethoxy]-3-(1-methyl-1H-pyrazol-5-yl)phenyl}-3-(trifluoromethyl)benzamide
CID 46833371
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087333
1-(2-(pyridin-4-yl)ethyl)-N-(3-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431900

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 169088373) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3ccn(CC(F)(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-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is WEFHVCRIYSOTAC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F6N5O2/c26-24(27,28)15-36-12-10-19(34-36)23(37)33-18-8-9-20(38-17-6-2-1-3-7-17)21(25(29,30)31)22(18)35-11-4-5-16(13-32)14-35/h1-3,6-10,12,16H,4-5,11,13-15,32H2,(H,33,37)/t16-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 5.68, 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-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 169088373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).