trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride

C17H25ClF3NO3 — CID 58916529

IUPACtrans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride
SMILESCC(C)[C@]1(C(=O)Cl)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOC[C@H]2C)C1
InChIInChI=1S/C17H25ClF3NO3/c1-10(2)16(14(18)23)6-4-12(8-16)22(15(24)17(19,20)21)13-5-7-25-9-11(13)3/h10-13H,4-9H2,1-3H3/t11-,12-,13?,16+/m1/s1
InChIKeyGYXXPTUSDJQYJM-WSRGEAPQSA-N
MW383.84 g/mol
LogP3.76
Rot. Bonds4

About trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride

trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride (PubChem CID 58916529) has the molecular formula C17H25ClF3NO3 and a molecular weight of 383.84 g/mol. Its IUPAC name is trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride
PubChem CID58916529
Molecular FormulaC17H25ClF3NO3
Molecular Weight383.84 g/mol
Exact Mass383.15
IUPAC Nametrans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride
SMILESCC(C)[C@]1(C(=O)Cl)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOC[C@H]2C)C1
InChIInChI=1S/C17H25ClF3NO3/c1-10(2)16(14(18)23)6-4-12(8-16)22(15(24)17(19,20)21)13-5-7-25-9-11(13)3/h10-13H,4-9H2,1-3H3/t11-,12-,13?,16+/m1/s1
InChIKeyGYXXPTUSDJQYJM-WSRGEAPQSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride 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 trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride?
The IUPAC name of trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride (CID 58916529) is trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride.
What is the SMILES notation for trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride?
The canonical SMILES for trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride is CC(C)[C@]1(C(=O)Cl)CC[C@@H](N(C(=O)C(F)(F)F)C2CCOC[C@H]2C)C1.
What is the InChIKey of trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride?
The InChIKey is GYXXPTUSDJQYJM-WSRGEAPQSA-N. The full InChI is InChI=1S/C17H25ClF3NO3/c1-10(2)16(14(18)23)6-4-12(8-16)22(15(24)17(19,20)21)13-5-7-25-9-11(13)3/h10-13H,4-9H2,1-3H3/t11-,12-,13?,16+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride?
trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride has a molecular weight of 383.84 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopentane-1-carbonyl chloride is sourced from PubChem (CID 58916529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).