4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

C29H37ClF3IN4O2 — CID 89330549

IUPAC4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(CI)c2)N[C@@H](CCNC(C)C(F)(F)F)C1=O)c1ccccc1
InChIInChI=1S/C29H37ClF3IN4O2/c1-3-20(21-7-5-4-6-8-21)18-38-14-12-24(17-36-27(39)22-9-10-25(30)23(15-22)16-34)37-26(28(38)40)11-13-35-19(2)29(31,32)33/h4-10,15,19-20,24,26,35,37H,3,11-14,16-18H2,1-2H3,(H,36,39)/t19?,20-,24+,26+/m1/s1
InChIKeyJKDYZDBNJCMIDQ-UUPGCKIPSA-N
MW692.99 g/mol
LogP5.69
Rot. Bonds12

About 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide

4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 89330549) has the molecular formula C29H37ClF3IN4O2 and a molecular weight of 692.99 g/mol. Its IUPAC name is 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID89330549
Molecular FormulaC29H37ClF3IN4O2
Molecular Weight692.99 g/mol
Exact Mass692.16
IUPAC Name4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(CI)c2)N[C@@H](CCNC(C)C(F)(F)F)C1=O)c1ccccc1
InChIInChI=1S/C29H37ClF3IN4O2/c1-3-20(21-7-5-4-6-8-21)18-38-14-12-24(17-36-27(39)22-9-10-25(30)23(15-22)16-34)37-26(28(38)40)11-13-35-19(2)29(31,32)33/h4-10,15,19-20,24,26,35,37H,3,11-14,16-18H2,1-2H3,(H,36,39)/t19?,20-,24+,26+/m1/s1
InChIKeyJKDYZDBNJCMIDQ-UUPGCKIPSA-N
XLogP5.69
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]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 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 89330549) is 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(CI)c2)N[C@@H](CCNC(C)C(F)(F)F)C1=O)c1ccccc1.
What is the InChIKey of 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is JKDYZDBNJCMIDQ-UUPGCKIPSA-N. The full InChI is InChI=1S/C29H37ClF3IN4O2/c1-3-20(21-7-5-4-6-8-21)18-38-14-12-24(17-36-27(39)22-9-10-25(30)23(15-22)16-34)37-26(28(38)40)11-13-35-19(2)29(31,32)33/h4-10,15,19-20,24,26,35,37H,3,11-14,16-18H2,1-2H3,(H,36,39)/t19?,20-,24+,26+/m1/s1.
What are the key properties of 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide?
4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 692.99 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(iodomethyl)-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 89330549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).