N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

C25H27F4N3O4 — CID 129256262

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C25H27F4N3O4/c26-20-12-32(23(34)13-33)7-6-22(20)36-21-5-4-15(8-16(21)11-30)14-2-1-3-17(9-14)31-24(35)18-10-19(18)25(27,28)29/h1-5,8-9,18-20,22,33H,6-7,10-13,30H2,(H,31,35)/t18?,19?,20-,22+/m1/s1
InChIKeyAUCCKXRHOCMJTG-PELUFGRGSA-N
MW509.50 g/mol
LogP3.26
Rot. Bonds7

About N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 129256262) has the molecular formula C25H27F4N3O4 and a molecular weight of 509.50 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID129256262
Molecular FormulaC25H27F4N3O4
Molecular Weight509.50 g/mol
Exact Mass509.19
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C25H27F4N3O4/c26-20-12-32(23(34)13-33)7-6-22(20)36-21-5-4-15(8-16(21)11-30)14-2-1-3-17(9-14)31-24(35)18-10-19(18)25(27,28)29/h1-5,8-9,18-20,22,33H,6-7,10-13,30H2,(H,31,35)/t18?,19?,20-,22+/m1/s1
InChIKeyAUCCKXRHOCMJTG-PELUFGRGSA-N
XLogP3.26
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide (CID 129256262) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)C3CC3C(F)(F)F)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is AUCCKXRHOCMJTG-PELUFGRGSA-N. The full InChI is InChI=1S/C25H27F4N3O4/c26-20-12-32(23(34)13-33)7-6-22(20)36-21-5-4-15(8-16(21)11-30)14-2-1-3-17(9-14)31-24(35)18-10-19(18)25(27,28)29/h1-5,8-9,18-20,22,33H,6-7,10-13,30H2,(H,31,35)/t18?,19?,20-,22+/m1/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).