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

C22H29Cl2FN2O3 — CID 170581014

IUPACtrans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
SMILESCOCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-22(9-3-4-10-22)20(18-16(25)8-7-15(23)19(18)24)27-21(29)13-5-6-14(11-13)26-17(28)12-30-2/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,26,28)(H,27,29)/t13-,14-,20-/m1/s1
InChIKeyXJXXCOAFAPHQES-ARGWCVDVSA-N
MW459.39 g/mol
LogP4.80
Rot. Bonds7

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

trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide (PubChem CID 170581014) has the molecular formula C22H29Cl2FN2O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
PubChem CID170581014
Molecular FormulaC22H29Cl2FN2O3
Molecular Weight459.39 g/mol
Exact Mass458.15
IUPAC Nametrans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
SMILESCOCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C22H29Cl2FN2O3/c1-22(9-3-4-10-22)20(18-16(25)8-7-15(23)19(18)24)27-21(29)13-5-6-14(11-13)26-17(28)12-30-2/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,26,28)(H,27,29)/t13-,14-,20-/m1/s1
InChIKeyXJXXCOAFAPHQES-ARGWCVDVSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
CID 170580644
cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
CID 170579368
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
CID 170580865
CID 170580865
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 170330311
trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
CID 170579418
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
(5R)-1-benzyl-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2,8-dioxo-1,3-diazocane-5-carboxamide
CID 170580766
N-[(2,3-dichloro-6-fluorophenyl)-[1-(difluoromethyl)cyclopentyl]methyl]cyclopentanecarboxamide
CID 170580433

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide (CID 170581014) is trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide is COCC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1.
What is the InChIKey of trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide?
The InChIKey is XJXXCOAFAPHQES-ARGWCVDVSA-N. The full InChI is InChI=1S/C22H29Cl2FN2O3/c1-22(9-3-4-10-22)20(18-16(25)8-7-15(23)19(18)24)27-21(29)13-5-6-14(11-13)26-17(28)12-30-2/h7-8,13-14,20H,3-6,9-12H2,1-2H3,(H,26,28)(H,27,29)/t13-,14-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 170581014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).