N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

C27H28F3N7O3 — CID 166557464

IUPACN-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CN[C@@H]3CCC[C@H]3O)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C27H28F3N7O3/c1-36-14-32-35-25(36)18-13-33-37(2)23(18)16-5-3-6-17(11-16)26(40)34-21-10-15(9-19(24(21)39)27(28,29)30)12-31-20-7-4-8-22(20)38/h3,5-6,9-11,13-14,20,22,31,38-39H,4,7-8,12H2,1-2H3,(H,34,40)/t20-,22-/m1/s1
InChIKeyDJMXBRYFUIFIII-IFMALSPDSA-N
MW555.56 g/mol
LogP3.86
Rot. Bonds7

About N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide

N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (PubChem CID 166557464) has the molecular formula C27H28F3N7O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
PubChem CID166557464
Molecular FormulaC27H28F3N7O3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC NameN-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide
SMILESCn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CN[C@@H]3CCC[C@H]3O)cc(C(F)(F)F)c2O)c1
InChIInChI=1S/C27H28F3N7O3/c1-36-14-32-35-25(36)18-13-33-37(2)23(18)16-5-3-6-17(11-16)26(40)34-21-10-15(9-19(24(21)39)27(28,29)30)12-31-20-7-4-8-22(20)38/h3,5-6,9-11,13-14,20,22,31,38-39H,4,7-8,12H2,1-2H3,(H,34,40)/t20-,22-/m1/s1
InChIKeyDJMXBRYFUIFIII-IFMALSPDSA-N
XLogP3.86
TPSA130.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide 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-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The IUPAC name of N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide (CID 166557464) is N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is Cn1cnnc1-c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CN[C@@H]3CCC[C@H]3O)cc(C(F)(F)F)c2O)c1.
What is the InChIKey of N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
The InChIKey is DJMXBRYFUIFIII-IFMALSPDSA-N. The full InChI is InChI=1S/C27H28F3N7O3/c1-36-14-32-35-25(36)18-13-33-37(2)23(18)16-5-3-6-17(11-16)26(40)34-21-10-15(9-19(24(21)39)27(28,29)30)12-31-20-7-4-8-22(20)38/h3,5-6,9-11,13-14,20,22,31,38-39H,4,7-8,12H2,1-2H3,(H,34,40)/t20-,22-/m1/s1.
What are the key properties of N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide?
N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide has a molecular weight of 555.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[[[(1R,2R)-2-hydroxycyclopentyl]amino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 166557464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).