(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide

C20H27Cl2FN2O2 — CID 170330236

IUPAC(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
SMILESCC1([C@H](NC(=O)[C@H]2C[C@@H](N)C[C@H]2CO)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C20H27Cl2FN2O2/c1-20(6-2-3-7-20)18(16-15(23)5-4-14(21)17(16)22)25-19(27)13-9-12(24)8-11(13)10-26/h4-5,11-13,18,26H,2-3,6-10,24H2,1H3,(H,25,27)/t11-,12-,13-,18+/m0/s1
InChIKeyBTGJSYPDRWCJCS-PAKFGRKTSA-N
MW417.35 g/mol
LogP4.22
Rot. Bonds5

About (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide

(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (PubChem CID 170330236) has the molecular formula C20H27Cl2FN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
PubChem CID170330236
Molecular FormulaC20H27Cl2FN2O2
Molecular Weight417.35 g/mol
Exact Mass416.14
IUPAC Name(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
SMILESCC1([C@H](NC(=O)[C@H]2C[C@@H](N)C[C@H]2CO)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C20H27Cl2FN2O2/c1-20(6-2-3-7-20)18(16-15(23)5-4-14(21)17(16)22)25-19(27)13-9-12(24)8-11(13)10-26/h4-5,11-13,18,26H,2-3,6-10,24H2,1H3,(H,25,27)/t11-,12-,13-,18+/m0/s1
InChIKeyBTGJSYPDRWCJCS-PAKFGRKTSA-N
XLogP4.22
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 170330185
CID 170330185
CID 170330188
CID 170330188
CID 170330203
CID 170330203
CID 170330206
CID 170330206
CID 170330224
CID 170330224
CID 170330228
CID 170330228
CID 170330309
CID 170330309
CID 170330313
CID 170330313
CID 170330322
CID 170330322
CID 170330324
CID 170330324
CID 170330330
CID 170330330
CID 170330357
CID 170330357

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The IUPAC name of (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide (CID 170330236) is (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide is CC1([C@H](NC(=O)[C@H]2C[C@@H](N)C[C@H]2CO)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
The InChIKey is BTGJSYPDRWCJCS-PAKFGRKTSA-N. The full InChI is InChI=1S/C20H27Cl2FN2O2/c1-20(6-2-3-7-20)18(16-15(23)5-4-14(21)17(16)22)25-19(27)13-9-12(24)8-11(13)10-26/h4-5,11-13,18,26H,2-3,6-10,24H2,1H3,(H,25,27)/t11-,12-,13-,18+/m0/s1.
What are the key properties of (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide?
(1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 170330236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).