N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride

C29H29ClF4N6O2S — CID 156801122

IUPACN-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1.Cl
InChIInChI=1S/C29H28F4N6O2S.ClH/c1-34-14-18-5-4-12-39(16-18)27-22(38-25(40)13-20-17-42-28(37-20)19-10-11-35-36-15-19)8-9-24(26(27)29(31,32)33)41-23-7-3-2-6-21(23)30;/h2-3,6-11,15,17-18,34H,4-5,12-14,16H2,1H3,(H,38,40);1H/t18-;/m0./s1
InChIKeyKNGCKEGQYCFOPZ-FERBBOLQSA-N
MW637.10 g/mol
LogP6.59
Rot. Bonds9

About N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride

N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride (PubChem CID 156801122) has the molecular formula C29H29ClF4N6O2S and a molecular weight of 637.10 g/mol. Its IUPAC name is N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride
PubChem CID156801122
Molecular FormulaC29H29ClF4N6O2S
Molecular Weight637.10 g/mol
Exact Mass636.17
IUPAC NameN-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride
SMILESCNC[C@@H]1CCCN(c2c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1.Cl
InChIInChI=1S/C29H28F4N6O2S.ClH/c1-34-14-18-5-4-12-39(16-18)27-22(38-25(40)13-20-17-42-28(37-20)19-10-11-35-36-15-19)8-9-24(26(27)29(31,32)33)41-23-7-3-2-6-21(23)30;/h2-3,6-11,15,17-18,34H,4-5,12-14,16H2,1H3,(H,38,40);1H/t18-;/m0./s1
InChIKeyKNGCKEGQYCFOPZ-FERBBOLQSA-N
XLogP6.59
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.10
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801096
N-[2-[(3R)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide
CID 156801112
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 156540667
[(3S)-1-[3-(2-fluorophenoxy)-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methanamine
CID 171845218
tert-butyl N-[[(3S)-1-[3-(3-chlorophenoxy)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 167170912
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171068
N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171103
tert-butyl N-[[(3S)-1-[3-(benzenesulfonyl)-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 156801110
tert-butyl 3-[(3S)-1-[3-(2,6-difluorophenoxy)-2-methyl-6-[(2-pyridazin-4-yl-1,3-thiazole-4-carbonyl)amino]phenyl]piperidin-3-yl]propanoate
CID 167658285
N-[2-[(3S)-3-(aminomethyl)-4-methylpiperazin-1-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171006
N-[2-[(8R,8aR)-8-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenoxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167171123
N-[2-[(3R)-3-ethylpiperidin-1-yl]-4-(3-fluorophenoxy)-3-methylphenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
CID 167638034

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The IUPAC name of N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride (CID 156801122) is N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride is CNC[C@@H]1CCCN(c2c(NC(=O)Cc3csc(-c4ccnnc4)n3)ccc(Oc3ccccc3F)c2C(F)(F)F)C1.Cl.
What is the InChIKey of N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride?
The InChIKey is KNGCKEGQYCFOPZ-FERBBOLQSA-N. The full InChI is InChI=1S/C29H28F4N6O2S.ClH/c1-34-14-18-5-4-12-39(16-18)27-22(38-25(40)13-20-17-42-28(37-20)19-10-11-35-36-15-19)8-9-24(26(27)29(31,32)33)41-23-7-3-2-6-21(23)30;/h2-3,6-11,15,17-18,34H,4-5,12-14,16H2,1H3,(H,38,40);1H/t18-;/m0./s1.
What are the key properties of N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride?
N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride has a molecular weight of 637.10 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenoxy)-2-[(3S)-3-(methylaminomethyl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 156801122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).