N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide

C28H33BrF4N4O2 — CID 69088178

IUPACN-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCN(C[C@@H](CCN1CC(NC(=O)C2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33BrF4N4O2/c1-36(27(39)21-12-22(28(31,32)33)14-23(29)13-21)15-20(18-2-4-24(30)5-3-18)8-11-37-16-25(17-37)35-26(38)19-6-9-34-10-7-19/h2-5,12-14,19-20,25,34H,6-11,15-17H2,1H3,(H,35,38)/t20-/m1/s1
InChIKeyJGMCOLBVSMZBEO-HXUWFJFHSA-N
MW613.49 g/mol
LogP4.65
Rot. Bonds9

About N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide

N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide (PubChem CID 69088178) has the molecular formula C28H33BrF4N4O2 and a molecular weight of 613.49 g/mol. Its IUPAC name is N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
PubChem CID69088178
Molecular FormulaC28H33BrF4N4O2
Molecular Weight613.49 g/mol
Exact Mass612.17
IUPAC NameN-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESCN(C[C@@H](CCN1CC(NC(=O)C2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C28H33BrF4N4O2/c1-36(27(39)21-12-22(28(31,32)33)14-23(29)13-21)15-20(18-2-4-24(30)5-3-18)8-11-37-16-25(17-37)35-26(38)19-6-9-34-10-7-19/h2-5,12-14,19-20,25,34H,6-11,15-17H2,1H3,(H,35,38)/t20-/m1/s1
InChIKeyJGMCOLBVSMZBEO-HXUWFJFHSA-N
XLogP4.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-(2-(3-(4-bromo-2-methylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442575
2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide
CID 59438518
N-[2-(4-fluorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 44216130
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 18578180
2-bromo-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 18578186
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-bromophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358598
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 44413073
5-bromo-2-fluoro-N-[[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 45885115
N-[(R)-2-(4-methyl-1-piperazinyl)-2-(p-tolyl)ethyl]m-bromobenzamide
CID 7384727
3-(3-{[(3-Bromophenyl)methyl]carbamoyl}phenyl)-N-methylpiperidine-1-carboxamide
CID 50789043
N-[(3-bromophenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 50804091
N-[2-[[1-[(4-bromophenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508807

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide (CID 69088178) is N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide is CN(C[C@@H](CCN1CC(NC(=O)C2CCNCC2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide?
The InChIKey is JGMCOLBVSMZBEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33BrF4N4O2/c1-36(27(39)21-12-22(28(31,32)33)14-23(29)13-21)15-20(18-2-4-24(30)5-3-18)8-11-37-16-25(17-37)35-26(38)19-6-9-34-10-7-19/h2-5,12-14,19-20,25,34H,6-11,15-17H2,1H3,(H,35,38)/t20-/m1/s1.
What are the key properties of N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide?
N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide has a molecular weight of 613.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 69088178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).