N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

C31H37BrF4N4O2 — CID 23582759

IUPACN-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37BrF4N4O2/c1-37(29(41)24-15-25(31(34,35)36)17-26(32)16-24)18-23(21-3-5-27(33)6-4-21)7-12-38-19-28(20-38)39-13-8-22(9-14-39)30(42)40-10-2-11-40/h3-6,15-17,22-23,28H,2,7-14,18-20H2,1H3/t23-/m1/s1
InChIKeyOFWACLABIZNOCB-HSZRJFAPSA-N
MW653.56 g/mol
LogP5.48
Rot. Bonds9

About N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 23582759) has the molecular formula C31H37BrF4N4O2 and a molecular weight of 653.56 g/mol. Its IUPAC name is N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID23582759
Molecular FormulaC31H37BrF4N4O2
Molecular Weight653.56 g/mol
Exact Mass652.20
IUPAC NameN-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37BrF4N4O2/c1-37(29(41)24-15-25(31(34,35)36)17-26(32)16-24)18-23(21-3-5-27(33)6-4-21)7-12-38-19-28(20-38)39-13-8-22(9-14-39)30(42)40-10-2-11-40/h3-6,15-17,22-23,28H,2,7-14,18-20H2,1H3/t23-/m1/s1
InChIKeyOFWACLABIZNOCB-HSZRJFAPSA-N
XLogP5.48
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide (CID 23582759) is N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CC(N2CCC(C(=O)N3CCC3)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is OFWACLABIZNOCB-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37BrF4N4O2/c1-37(29(41)24-15-25(31(34,35)36)17-26(32)16-24)18-23(21-3-5-27(33)6-4-21)7-12-38-19-28(20-38)39-13-8-22(9-14-39)30(42)40-10-2-11-40/h3-6,15-17,22-23,28H,2,7-14,18-20H2,1H3/t23-/m1/s1.
What are the key properties of N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide?
N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 653.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[3-[4-(azetidine-1-carbonyl)piperidin-1-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 23582759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).