3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide

C36H48F4N4O4 — CID 146561968

IUPAC3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
SMILESCCC[C@@H](CC)Oc1ccc(C(=O)N2CCN(C(=O)c3cc(F)cc(NC(=O)C(C)(C)CN)c3)CC2)cc1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C36H48F4N4O4/c1-5-7-29(6-2)48-31-13-10-24(20-30(31)23-8-11-26(12-9-23)36(38,39)40)32(45)43-14-16-44(17-15-43)33(46)25-18-27(37)21-28(19-25)42-34(47)35(3,4)22-41/h10,13,18-21,23,26,29H,5-9,11-12,14-17,22,41H2,1-4H3,(H,42,47)/t23?,26?,29-/m1/s1
InChIKeyWVFDHQNFZDNMIU-JGVIILGRSA-N
MW676.80 g/mol
LogP7.14
Rot. Bonds11

About 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide

3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 146561968) has the molecular formula C36H48F4N4O4 and a molecular weight of 676.80 g/mol. Its IUPAC name is 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
PubChem CID146561968
Molecular FormulaC36H48F4N4O4
Molecular Weight676.80 g/mol
Exact Mass676.36
IUPAC Name3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
SMILESCCC[C@@H](CC)Oc1ccc(C(=O)N2CCN(C(=O)c3cc(F)cc(NC(=O)C(C)(C)CN)c3)CC2)cc1C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C36H48F4N4O4/c1-5-7-29(6-2)48-31-13-10-24(20-30(31)23-8-11-26(12-9-23)36(38,39)40)32(45)43-14-16-44(17-15-43)33(46)25-18-27(37)21-28(19-25)42-34(47)35(3,4)22-41/h10,13,18-21,23,26,29H,5-9,11-12,14-17,22,41H2,1-4H3,(H,42,47)/t23?,26?,29-/m1/s1
InChIKeyWVFDHQNFZDNMIU-JGVIILGRSA-N
XLogP7.14
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

[4-[(2R)-butan-2-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]phenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone
CID 130471539
[1-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluoroanilino]-2-methyl-1-oxopropan-2-yl]azanium
CID 162475080
N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 163901768
2-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N,2-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 146484887
N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 166881247
4-amino-N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carbonyl]-5-fluorophenyl]-N-methylbutanamide
CID 130471589
[3-cyclopentyl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(3-fluoro-5-piperazin-1-ylbenzoyl)piperazin-1-yl]methanone;dihydrochloride
CID 127048738
[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-[4-(2-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]methanone
CID 166087219
N-[3-acetamido-5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 30855230
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 119485287
[3-(aminomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone;hydrochloride
CID 119464798

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide (CID 146561968) is 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide is CCC[C@@H](CC)Oc1ccc(C(=O)N2CCN(C(=O)c3cc(F)cc(NC(=O)C(C)(C)CN)c3)CC2)cc1C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is WVFDHQNFZDNMIU-JGVIILGRSA-N. The full InChI is InChI=1S/C36H48F4N4O4/c1-5-7-29(6-2)48-31-13-10-24(20-30(31)23-8-11-26(12-9-23)36(38,39)40)32(45)43-14-16-44(17-15-43)33(46)25-18-27(37)21-28(19-25)42-34(47)35(3,4)22-41/h10,13,18-21,23,26,29H,5-9,11-12,14-17,22,41H2,1-4H3,(H,42,47)/t23?,26?,29-/m1/s1.
What are the key properties of 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide?
3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 676.80 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-fluoro-5-[4-[4-[(3R)-hexan-3-yl]oxy-3-[4-(trifluoromethyl)cyclohexyl]benzoyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 146561968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).