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

C21H28Cl2FN3O2 — CID 170330357

IUPACtrans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCNC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H28Cl2FN3O2/c1-21(9-3-4-10-21)18(16-15(24)8-7-14(22)17(16)23)27-19(28)12-5-6-13(11-12)26-20(29)25-2/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,27,28)(H2,25,26,29)/t12-,13-,18+/m1/s1
InChIKeyHJKOPTUQLQJCIS-VFVRVIDISA-N
MW444.38 g/mol
LogP4.97
Rot. Bonds5

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

trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide (PubChem CID 170330357) has the molecular formula C21H28Cl2FN3O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide
PubChem CID170330357
Molecular FormulaC21H28Cl2FN3O2
Molecular Weight444.38 g/mol
Exact Mass443.15
IUPAC Nametrans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide
SMILESCNC(=O)N[C@@H]1CC[C@@H](C(=O)N[C@@H](c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1
InChIInChI=1S/C21H28Cl2FN3O2/c1-21(9-3-4-10-21)18(16-15(24)8-7-14(22)17(16)23)27-19(28)12-5-6-13(11-12)26-20(29)25-2/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,27,28)(H2,25,26,29)/t12-,13-,18+/m1/s1
InChIKeyHJKOPTUQLQJCIS-VFVRVIDISA-N
XLogP4.97
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide (CID 170330357) is trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide is CNC(=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-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide?
The InChIKey is HJKOPTUQLQJCIS-VFVRVIDISA-N. The full InChI is InChI=1S/C21H28Cl2FN3O2/c1-21(9-3-4-10-21)18(16-15(24)8-7-14(22)17(16)23)27-19(28)12-5-6-13(11-12)26-20(29)25-2/h7-8,12-13,18H,3-6,9-11H2,1-2H3,(H,27,28)(H2,25,26,29)/t12-,13-,18+/m1/s1.
What are the key properties of trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-(methylcarbamoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 170330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).